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CHEMBRIDGE-ZINC01132901

 MMsINC code: MMs00667680
Type: Neutral
Formula: C17H19ClN6O
SMILES:   Clc1ccc(-n2ncc3c2ncnc3NCCN2CCOCC2)cc1
InChI:   InChI=1/C17H19ClN6O/c18-13-1-3-14(4-2-13)24-17-15(11-22-24)16(20-12-21-17)19-5-6-23-7-9-25-10-8-23/h1-4,11-12H,5-10H2,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.833 g/mol  logS: -4.08421  SlogP: 2.213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175281  Sterimol/B1: 2.8071  Sterimol/B2: 2.851  Sterimol/B3: 3.44541
  Sterimol/B4: 5.7546  Sterimol/L: 20.8654 
 
 Surface and Volume Properties
  Accessible surface: 619.426  Positive charged surface: 433.095  Negative charged surface: 180.955  Volume: 328.625
  Hydrophobic surface: 521.232  Hydrophilic surface: 98.194
 
 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


MMs00667681
CHEMBRIDGE-ZINC01132901