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CHEMDIV-ZINC00382974

 MMsINC code: MMs00849834
Type: Neutral
Formula: C11H11N5O
SMILES:   o1cccc1CNc1ncnc2n(cnc12)C
InChI:   InChI=1/C11H11N5O/c1-16-7-15-9-10(13-6-14-11(9)16)12-5-8-3-2-4-17-8/h2-4,6-7H,5H2,1H3,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.6912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.243 g/mol  logS: -2.99314  SlogP: 2.194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381437  Sterimol/B1: 3.0602  Sterimol/B2: 3.43292  Sterimol/B3: 3.71707
  Sterimol/B4: 5.62268  Sterimol/L: 14.4881 
 
 Surface and Volume Properties
  Accessible surface: 453.551  Positive charged surface: 330.008  Negative charged surface: 123.542  Volume: 213.375
  Hydrophobic surface: 337.257  Hydrophilic surface: 116.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.