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CHEMBLOCK-ZINC04000246

 MMsINC code: MMs00541274
Type: Tautomer
Formula: C16H17N3
SMILES:   [nH]1cc(c2c1cccc2)CCNCc1ccncc1
InChI:   InChI=1/C16H17N3/c1-2-4-16-15(3-1)14(12-19-16)7-10-18-11-13-5-8-17-9-6-13/h1-6,8-9,12,18-19H,7,10-11H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.333 g/mol  logS: -1.98651  SlogP: 3.16157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0306201  Sterimol/B1: 2.56261  Sterimol/B2: 3.07432  Sterimol/B3: 3.19397
  Sterimol/B4: 6.77576  Sterimol/L: 16.115 
 
 Surface and Volume Properties
  Accessible surface: 520.976  Positive charged surface: 358.279  Negative charged surface: 157.977  Volume: 265.5
  Hydrophobic surface: 435.142  Hydrophilic surface: 85.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00541273
CHEMBLOCK-ZINC04000246