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ENAMINE-ZINC05578379

 MMsINC code: MMs01625324
Type: Neutral
Formula: C13H8N6O4
SMILES:   O=C/1Nc2c(cc([N+](=O)[O-])cc2)\C\1=N/NC(=O)c1nccnc1
InChI:   InChI=1/C13H8N6O4/c20-12(10-6-14-3-4-15-10)18-17-11-8-5-7(19(22)23)1-2-9(8)16-13(11)21/h1-6H,(H,18,20)(H,16,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.245 g/mol  logS: -2.61475  SlogP: 0.471  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.72533e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09849  Sterimol/B3: 4.29581
  Sterimol/B4: 5.379  Sterimol/L: 17.2795 
 
 Surface and Volume Properties
  Accessible surface: 520.229  Positive charged surface: 299.137  Negative charged surface: 221.092  Volume: 253.5
  Hydrophobic surface: 265.657  Hydrophilic surface: 254.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.