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CHEMDIV-ZINC04928149

MMsINC code: MMs00968953

Type: Ionized
Formula: C11H12N5O-
SMILES:   O=C(NC(C)c1ccccc1)Cc1nnn[n-]1
InChI:   InChI=1/C11H13N5O/c1-8(9-5-3-2-4-6-9)12-11(17)7-10-13-15-16-14-10/h2-6,8H,7H2,1H3,(H2,12,13,14,15,16,17)/p-1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=12.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.251 g/mol  logS: -1.49438  SlogP: 0.34417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174577  Sterimol/B1: 2.0919  Sterimol/B2: 2.57965  Sterimol/B3: 5.44386
  Sterimol/B4: 6.49762  Sterimol/L: 12.3518 
 
 Surface and Volume Properties
  Accessible surface: 443.87  Positive charged surface: 212.097  Negative charged surface: 231.772  Volume: 217.125
  Hydrophobic surface: 275.201  Hydrophilic surface: 168.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs00968952
CHEMDIV-ZINC04928149