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PUBCHEM-ZINC03804057

 MMsINC code: MMs03076785
Type: Neutral
Formula: C15H20N6O4
SMILES:   O=C1NC(C1)C(=O)NC(Cc1[nH]cnc1)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)/t9-,10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.363 g/mol  logS: -1.45047  SlogP: -2.19823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102755  Sterimol/B1: 2.25136  Sterimol/B2: 4.18338  Sterimol/B3: 5.47422
  Sterimol/B4: 6.91357  Sterimol/L: 14.7816 
 
 Surface and Volume Properties
  Accessible surface: 560.725  Positive charged surface: 366.514  Negative charged surface: 139.112  Volume: 307.125
  Hydrophobic surface: 298.862  Hydrophilic surface: 261.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03076786
PUBCHEM-ZINC03804057