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IBS-ZINC04860165

 MMsINC code: MMs01902157
Type: Tautomer
Formula: C15H17N5
SMILES:   [nH]1c2c(ncnc2N2CCN(CC2)C)c2c1cccc2
InChI:   InChI=1/C15H17N5/c1-19-6-8-20(9-7-19)15-14-13(16-10-17-15)11-4-2-3-5-12(11)18-14/h2-5,10,18H,6-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.336 g/mol  logS: -2.67852  SlogP: 1.8629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281559  Sterimol/B1: 2.94498  Sterimol/B2: 3.21079  Sterimol/B3: 3.27438
  Sterimol/B4: 7.00854  Sterimol/L: 15.612 
 
 Surface and Volume Properties
  Accessible surface: 492.789  Positive charged surface: 377.629  Negative charged surface: 109.774  Volume: 262.5
  Hydrophobic surface: 402.082  Hydrophilic surface: 90.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01902156
IBS-ZINC04860165