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PUBCHEM-ZINC03445318

 MMsINC code: MMs03014126
Type: Neutral
Formula: C18H16N6O
SMILES:   O(Cc1nc(nc(n1)N)Nc1ccccc1C)c1ccccc1C#N
InChI:   InChI=1/C18H16N6O/c1-12-6-2-4-8-14(12)21-18-23-16(22-17(20)24-18)11-25-15-9-5-3-7-13(15)10-19/h2-9H,11H2,1H3,(H3,20,21,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.367 g/mol  logS: -5.15638  SlogP: 3.2229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590728  Sterimol/B1: 2.18142  Sterimol/B2: 3.6483  Sterimol/B3: 5.26401
  Sterimol/B4: 8.32401  Sterimol/L: 18.351 
 
 Surface and Volume Properties
  Accessible surface: 608.976  Positive charged surface: 367.607  Negative charged surface: 241.369  Volume: 314.875
  Hydrophobic surface: 391.279  Hydrophilic surface: 217.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.