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NCID-ZINC01593201

 MMsINC code: MMs02247527
Type: Neutral
Formula: C20H10N8O4
SMILES:   O=C1NC(=O)Nc2nc3c(nc12)cc(cc3)-c1cc2nc3c(nc2cc1)NC(=O)NC3=O
InChI:   InChI=1/C20H10N8O4/c29-17-13-15(25-19(31)27-17)23-9-3-1-7(5-11(9)21-13)8-2-4-10-12(6-8)22-14-16(24-10)26-20(32)28-18(14)30/h1-6H,(H2,23,25,27,29,31)(H2,24,26,28,30,32)

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Potential Energy
Epot(MMFF94)=89.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.352 g/mol  logS: -4.44406  SlogP: 1.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.65957e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.10356  Sterimol/B3: 3.02641
  Sterimol/B4: 6.24962  Sterimol/L: 21.5854 
 
 Surface and Volume Properties
  Accessible surface: 604.537  Positive charged surface: 311.82  Negative charged surface: 281.647  Volume: 344.125
  Hydrophobic surface: 182.329  Hydrophilic surface: 422.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.