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NCID-ZINC01687218

 MMsINC code: MMs02319916
Type: Tautomer
Formula: C15H20ClN5
SMILES:   Clc1ccc(Nc2nc(cc(n2)NCCN(C)C)C)cc1
InChI:   InChI=1/C15H20ClN5/c1-11-10-14(17-8-9-21(2)3)20-15(18-11)19-13-6-4-12(16)5-7-13/h4-7,10H,8-9H2,1-3H3,(H2,17,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.813 g/mol  logS: -3.56309  SlogP: 3.15552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243862  Sterimol/B1: 2.08341  Sterimol/B2: 2.56331  Sterimol/B3: 4.01669
  Sterimol/B4: 7.08648  Sterimol/L: 19.3376 
 
 Surface and Volume Properties
  Accessible surface: 580.376  Positive charged surface: 399.026  Negative charged surface: 181.35  Volume: 299.625
  Hydrophobic surface: 495.123  Hydrophilic surface: 85.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02319915
NCID-ZINC01687218