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PUBCHEM-ZINC06521284

 MMsINC code: MMs03779677
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(C(O)C)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C11H15N5O4/c1-5-4-16(11(19)13-10(5)18)8-3-7(14-15-12)9(20-8)6(2)17/h4,6-9,17H,3H2,1-2H3,(H,13,18,19)/t6-,7+,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -0.98878  SlogP: 0.6167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117424  Sterimol/B1: 2.88029  Sterimol/B2: 2.90867  Sterimol/B3: 4.13907
  Sterimol/B4: 6.91671  Sterimol/L: 12.6718 
 
 Surface and Volume Properties
  Accessible surface: 470.964  Positive charged surface: 275.167  Negative charged surface: 195.797  Volume: 241.375
  Hydrophobic surface: 221.354  Hydrophilic surface: 249.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.