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CHEMDIV-ZINC00057246

MMsINC code: MMs00830171

Type: Ionized
Formula: C12H12N3O3-
SMILES:   O=C([O-])C(NC(=O)N)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C12H13N3O3/c13-12(18)15-10(11(16)17)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H,16,17)(H3,13,15,18)/p-1/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=7.22188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.246 g/mol  logS: -2.08588  SlogP: -0.50283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226105  Sterimol/B1: 2.10581  Sterimol/B2: 3.38819  Sterimol/B3: 5.35801
  Sterimol/B4: 5.88942  Sterimol/L: 12.29 
 
 Surface and Volume Properties
  Accessible surface: 438.459  Positive charged surface: 253.19  Negative charged surface: 183.044  Volume: 225.125
  Hydrophobic surface: 211.425  Hydrophilic surface: 227.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00830170
CHEMDIV-ZINC00057246