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PUBCHEM-ZINC05857142

 MMsINC code: MMs03420312
Type: Neutral
Formula: C12H17N5O4
SMILES:   O=C1NC(=Nc2n(cnc12)CCC(COC(=O)C)CO)N
InChI:   InChI=1/C12H17N5O4/c1-7(19)21-5-8(4-18)2-3-17-6-14-9-10(17)15-12(13)16-11(9)20/h6,8,18H,2-5H2,1H3,(H3,13,15,16,20)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -1.59216  SlogP: -0.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743353  Sterimol/B1: 3.39868  Sterimol/B2: 4.24372  Sterimol/B3: 4.48397
  Sterimol/B4: 5.32047  Sterimol/L: 16.4801 
 
 Surface and Volume Properties
  Accessible surface: 530.634  Positive charged surface: 382.639  Negative charged surface: 147.996  Volume: 264.125
  Hydrophobic surface: 268.835  Hydrophilic surface: 261.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.