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NCID-ZINC01615419

 MMsINC code: MMs02265087
Type: Neutral
Formula: C12H16ClN3O
SMILES:   Clc1cc2nc(oc2cc1)NCCCN(C)C
InChI:   InChI=1/C12H16ClN3O/c1-16(2)7-3-6-14-12-15-10-8-9(13)4-5-11(10)17-12/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.733 g/mol  logS: -3.24704  SlogP: 2.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221832  Sterimol/B1: 2.43172  Sterimol/B2: 2.66844  Sterimol/B3: 3.56637
  Sterimol/B4: 5.01991  Sterimol/L: 17.8461 
 
 Surface and Volume Properties
  Accessible surface: 500.444  Positive charged surface: 347.81  Negative charged surface: 152.634  Volume: 242.125
  Hydrophobic surface: 424.047  Hydrophilic surface: 76.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02265088
NCID-ZINC01615419