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PUBCHEM-ZINC06580485

 MMsINC code: MMs03807070
Type: Neutral
Formula: C14H17N3O
SMILES:   O=C(N1CCCC1C#N)C(N)Cc1ccccc1
InChI:   InChI=1/C14H17N3O/c15-10-12-7-4-8-17(12)14(18)13(16)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-9,16H2/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.31 g/mol  logS: -2.1076  SlogP: 1.07095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632938  Sterimol/B1: 2.96805  Sterimol/B2: 3.40376  Sterimol/B3: 3.44474
  Sterimol/B4: 5.12387  Sterimol/L: 13.9412 
 
 Surface and Volume Properties
  Accessible surface: 477.067  Positive charged surface: 290.413  Negative charged surface: 186.654  Volume: 248.5
  Hydrophobic surface: 338.831  Hydrophilic surface: 138.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03807071
PUBCHEM-ZINC06580485