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CHEMDIV-ZINC04099366

 MMsINC code: MMs00925795
Type: Neutral
Formula: C21H20N6O
SMILES:   O=C(Nc1n(nc(c1)C)-c1ccccc1)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C21H20N6O/c1-15-13-19(26(24-15)17-9-5-3-6-10-17)22-21(28)23-20-14-16(2)25-27(20)18-11-7-4-8-12-18/h3-14H,1-2H3,(H2,22,23,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.432 g/mol  logS: -4.80917  SlogP: 4.31884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024799  Sterimol/B1: 2.18108  Sterimol/B2: 2.76284  Sterimol/B3: 3.0232
  Sterimol/B4: 10.1675  Sterimol/L: 15.4173 
 
 Surface and Volume Properties
  Accessible surface: 668.024  Positive charged surface: 362.348  Negative charged surface: 305.677  Volume: 361.25
  Hydrophobic surface: 614.353  Hydrophilic surface: 53.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.