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NCID-ZINC01580879

 MMsINC code: MMs02238364
Type: Ionized
Formula: C13H8N3O4-
SMILES:   O=C1NC(=O)Nc2nc3c(cc(cc3)C)c(c12)C(=O)[O-]
InChI:   InChI=1/C13H9N3O4/c1-5-2-3-7-6(4-5)8(12(18)19)9-10(14-7)15-13(20)16-11(9)17/h2-4H,1H3,(H,18,19)(H2,14,15,16,17,20)/p-1

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Potential Energy
Epot(MMFF94)=1.02451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.224 g/mol  logS: -3.54147  SlogP: 0.18202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154594  Sterimol/B1: 2.93157  Sterimol/B2: 2.96528  Sterimol/B3: 4.47708
  Sterimol/B4: 4.99185  Sterimol/L: 13.7587 
 
 Surface and Volume Properties
  Accessible surface: 445.911  Positive charged surface: 219.507  Negative charged surface: 220.811  Volume: 224.25
  Hydrophobic surface: 190.266  Hydrophilic surface: 255.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02238363
NCID-ZINC01580879