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KEYORGANICS-ZINC00167908

 MMsINC code: MMs02092849
Type: Neutral
Formula: C13H13N5O
SMILES:   O(C(C)C=1n2nc(nc2N=CC=1)N)c1ccccc1
InChI:   InChI=1/C13H13N5O/c1-9(19-10-5-3-2-4-6-10)11-7-8-15-13-16-12(14)17-18(11)13/h2-9H,1H3,(H2,14,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.281 g/mol  logS: -3.85073  SlogP: 1.8846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120396  Sterimol/B1: 1.98666  Sterimol/B2: 4.40794  Sterimol/B3: 5.05606
  Sterimol/B4: 5.5143  Sterimol/L: 13.3831 
 
 Surface and Volume Properties
  Accessible surface: 477.754  Positive charged surface: 307.507  Negative charged surface: 170.248  Volume: 239.625
  Hydrophobic surface: 283.57  Hydrophilic surface: 194.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.