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PUBCHEM-ZINC00538398

 MMsINC code: MMs02700723
Type: Neutral
Formula: C19H19N5
SMILES:   [nH]1c2c(ncnc2NCc2ccc(N(C)C)cc2)c2c1cccc2
InChI:   InChI=1/C19H19N5/c1-24(2)14-9-7-13(8-10-14)11-20-19-18-17(21-12-22-19)15-5-3-4-6-16(15)23-18/h3-10,12,23H,11H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.396 g/mol  logS: -4.19615  SlogP: 4.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482724  Sterimol/B1: 2.35508  Sterimol/B2: 3.9549  Sterimol/B3: 4.89225
  Sterimol/B4: 6.88829  Sterimol/L: 18.2 
 
 Surface and Volume Properties
  Accessible surface: 596.895  Positive charged surface: 417.063  Negative charged surface: 173.899  Volume: 314.375
  Hydrophobic surface: 495.261  Hydrophilic surface: 101.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.