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PUBCHEM-ZINC06437011

 MMsINC code: MMs03727351
Type: Neutral
Formula: C19H20N6
SMILES:   [nH]1c2c(nc(nc2NCCN(C)C)-c2ncccc2)c2c1cccc2
InChI:   InChI=1/C19H20N6/c1-25(2)12-11-21-19-17-16(13-7-3-4-8-14(13)22-17)23-18(24-19)15-9-5-6-10-20-15/h3-10,22H,11-12H2,1-2H3,(H,21,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.411 g/mol  logS: -3.79505  SlogP: 3.1466  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206769  Sterimol/B1: 2.44456  Sterimol/B2: 3.83616  Sterimol/B3: 3.96059
  Sterimol/B4: 10.3977  Sterimol/L: 16.7412 
 
 Surface and Volume Properties
  Accessible surface: 617.524  Positive charged surface: 442.15  Negative charged surface: 169.71  Volume: 328.875
  Hydrophobic surface: 526.16  Hydrophilic surface: 91.364
 
 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


MMs03727352
PUBCHEM-ZINC06437011