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PUBCHEM-ZINC05851653

 MMsINC code: MMs03417104
Type: Neutral
Formula: C20H17N5O
SMILES:   O=C1N(c2ccc(nc2N(c2ncccc12)C1CC1)-c1cccnc1)C
InChI:   InChI=1/C20H17N5O/c1-24-17-9-8-16(13-4-2-10-21-12-13)23-19(17)25(14-6-7-14)18-15(20(24)26)5-3-11-22-18/h2-5,8-12,14H,6-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.39 g/mol  logS: -3.15031  SlogP: 3.4291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192823  Sterimol/B1: 2.08272  Sterimol/B2: 4.11569  Sterimol/B3: 5.79018
  Sterimol/B4: 8.39846  Sterimol/L: 14.7545 
 
 Surface and Volume Properties
  Accessible surface: 571.097  Positive charged surface: 379.758  Negative charged surface: 185.499  Volume: 325.125
  Hydrophobic surface: 470.39  Hydrophilic surface: 100.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.