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NCID-ZINC00608170

 MMsINC code: MMs02217518
Type: Neutral
Formula: C21H20N6O
SMILES:   O=C(Nc1cc2c(nc(cc2N)C)cc1)Nc1cc2c(nc(cc2N)C)cc1
InChI:   InChI=1/C21H20N6O/c1-11-7-17(22)15-9-13(3-5-19(15)24-11)26-21(28)27-14-4-6-20-16(10-14)18(23)8-12(2)25-20/h3-10H,1-2H3,(H2,22,24)(H2,23,25)(H2,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.432 g/mol  logS: -4.49767  SlogP: 4.20824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222065  Sterimol/B1: 2.54659  Sterimol/B2: 2.76178  Sterimol/B3: 3.59853
  Sterimol/B4: 5.97917  Sterimol/L: 20.8995 
 
 Surface and Volume Properties
  Accessible surface: 656.754  Positive charged surface: 420.534  Negative charged surface: 224.844  Volume: 351.375
  Hydrophobic surface: 456.155  Hydrophilic surface: 200.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.