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CHEMBLOCK-ZINC04632173

 MMsINC code: MMs00567266
Type: Tautomer
Formula: C13H17N3
SMILES:   n1ccn(Cc2ccc(N)cc2)c1C(C)C
InChI:   InChI=1/C13H17N3/c1-10(2)13-15-7-8-16(13)9-11-3-5-12(14)6-4-11/h3-8,10H,9,14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.3 g/mol  logS: -1.76772  SlogP: 2.9034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139438  Sterimol/B1: 2.93825  Sterimol/B2: 3.21071  Sterimol/B3: 4.1807
  Sterimol/B4: 6.16598  Sterimol/L: 12.3905 
 
 Surface and Volume Properties
  Accessible surface: 442.688  Positive charged surface: 313.388  Negative charged surface: 129.3  Volume: 230.125
  Hydrophobic surface: 307.539  Hydrophilic surface: 135.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00567265
CHEMBLOCK-ZINC04632173