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NCID-ZINC04946652

 MMsINC code: MMs02418314
Type: Neutral
Formula: C12H12N8O4
SMILES:   O1C(CN=[N+]=[N-])C(CC1n1c2ncnc(NC=O)c2nc1)C(O)=O
InChI:   InChI=1/C12H12N8O4/c13-19-18-2-7-6(12(22)23)1-8(24-7)20-4-16-9-10(17-5-21)14-3-15-11(9)20/h3-8H,1-2H2,(H,22,23)(H,14,15,17,21)/t6-,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.28 g/mol  logS: -2.068  SlogP: 0.7887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.143524  Sterimol/B1: 2.29285  Sterimol/B2: 3.59588  Sterimol/B3: 5.87434
  Sterimol/B4: 6.30965  Sterimol/L: 15.3275 
 
 Surface and Volume Properties
  Accessible surface: 530.784  Positive charged surface: 337.986  Negative charged surface: 192.798  Volume: 268.5
  Hydrophobic surface: 177.841  Hydrophilic surface: 352.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02418315
NCID-ZINC04946652