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PUBCHEM-ZINC05503506

 MMsINC code: MMs03290222
Type: Neutral
Formula: C14H20N6O4
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1[nH]cnc1)C(=O)NC(C(=O)N)C
InChI:   InChI=1/C14H20N6O4/c1-7(12(15)22)18-14(24)10(4-8-5-16-6-17-8)20-13(23)9-2-3-11(21)19-9/h5-7,9-10H,2-4H2,1H3,(H2,15,22)(H,16,17)(H,18,24)(H,19,21)(H,20,23)/t7-,9+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -1.53306  SlogP: -2.29443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069966  Sterimol/B1: 2.46611  Sterimol/B2: 2.54758  Sterimol/B3: 4.40984
  Sterimol/B4: 6.83536  Sterimol/L: 16.5333 
 
 Surface and Volume Properties
  Accessible surface: 559.618  Positive charged surface: 391.761  Negative charged surface: 167.857  Volume: 298.75
  Hydrophobic surface: 271.14  Hydrophilic surface: 288.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03290223
PUBCHEM-ZINC05503506