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PUBCHEM-ZINC05542668

 MMsINC code: MMs03302512
Type: Neutral
Formula: C11H10N6O
SMILES:   O=C1NC(=Nc2[nH]cnc12)NCc1cccnc1
InChI:   InChI=1/C11H10N6O/c18-10-8-9(15-6-14-8)16-11(17-10)13-5-7-2-1-3-12-4-7/h1-4,6H,5H2,(H3,13,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.242 g/mol  logS: -1.61083  SlogP: 0.5918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570403  Sterimol/B1: 2.53197  Sterimol/B2: 3.74959  Sterimol/B3: 4.70498
  Sterimol/B4: 4.74709  Sterimol/L: 15.3715 
 
 Surface and Volume Properties
  Accessible surface: 449.007  Positive charged surface: 319.343  Negative charged surface: 129.665  Volume: 212.5
  Hydrophobic surface: 274.725  Hydrophilic surface: 174.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.