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NCID-ZINC01580880

 MMsINC code: MMs02238366
Type: Ionized
Formula: C12H6N3O4-
SMILES:   O=C1NC(=O)Nc2nc3c(cccc3)c(c12)C(=O)[O-]
InChI:   InChI=1/C12H7N3O4/c16-10-8-7(11(17)18)5-3-1-2-4-6(5)13-9(8)14-12(19)15-10/h1-4H,(H,17,18)(H2,13,14,15,16,19)/p-1

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Potential Energy
Epot(MMFF94)=-1.0371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.197 g/mol  logS: -3.06755  SlogP: -0.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137225  Sterimol/B1: 2.94823  Sterimol/B2: 2.94896  Sterimol/B3: 4.55701
  Sterimol/B4: 4.76074  Sterimol/L: 12.4794 
 
 Surface and Volume Properties
  Accessible surface: 413.379  Positive charged surface: 190.32  Negative charged surface: 217.524  Volume: 206.75
  Hydrophobic surface: 160.928  Hydrophilic surface: 252.451
 
 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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MMs02238365
NCID-ZINC01580880