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NCID-ZINC04621790

 MMsINC code: MMs02392151
Type: Ionized
Formula: C13H12N3O3-
SMILES:   O=C1NC(=NC(=C1CCC(=O)[O-])c1ccccc1)N
InChI:   InChI=1/C13H13N3O3/c14-13-15-11(8-4-2-1-3-5-8)9(12(19)16-13)6-7-10(17)18/h1-5H,6-7H2,(H,17,18)(H3,14,15,16,19)/p-1

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Potential Energy
Epot(MMFF94)=-7.10913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.257 g/mol  logS: -2.71023  SlogP: -0.6277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158314  Sterimol/B1: 2.44188  Sterimol/B2: 3.35391  Sterimol/B3: 3.41768
  Sterimol/B4: 8.35578  Sterimol/L: 12.0118 
 
 Surface and Volume Properties
  Accessible surface: 460.65  Positive charged surface: 263.431  Negative charged surface: 197.219  Volume: 235.625
  Hydrophobic surface: 214.981  Hydrophilic surface: 245.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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MMs02392150
NCID-ZINC04621790