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ENAMINE-ZINC06652180

 MMsINC code: MMs01692754
Type: Neutral
Formula: C18H21ClN6O
SMILES:   Clc1cc2n(CCO)c(nc2cc1)CN1CCN(CC1)c1ncccn1
InChI:   InChI=1/C18H21ClN6O/c19-14-2-3-15-16(12-14)25(10-11-26)17(22-15)13-23-6-8-24(9-7-23)18-20-4-1-5-21-18/h1-5,12,26H,6-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.86 g/mol  logS: -3.3088  SlogP: 2.327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12792  Sterimol/B1: 2.95845  Sterimol/B2: 4.14996  Sterimol/B3: 5.90839
  Sterimol/B4: 6.22931  Sterimol/L: 17.8106 
 
 Surface and Volume Properties
  Accessible surface: 619.714  Positive charged surface: 431.633  Negative charged surface: 188.081  Volume: 345.75
  Hydrophobic surface: 509.536  Hydrophilic surface: 110.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs01692755
ENAMINE-ZINC06652180