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ENAMINE-ZINC03572391

 MMsINC code: MMs01514406
Type: Neutral
Formula: C14H17N5O
SMILES:   O=C(N\N=C\c1c(n(nc1C)Cc1ccccc1)C)N
InChI:   InChI=1/C14H17N5O/c1-10-13(8-16-17-14(15)20)11(2)19(18-10)9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H3,15,17,20)/b16-8+

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Potential Energy
Epot(MMFF94)=50.3462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.324 g/mol  logS: -2.44219  SlogP: 1.81684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990007  Sterimol/B1: 2.44829  Sterimol/B2: 3.31349  Sterimol/B3: 4.64207
  Sterimol/B4: 6.50439  Sterimol/L: 15.4006 
 
 Surface and Volume Properties
  Accessible surface: 514.372  Positive charged surface: 323.717  Negative charged surface: 190.655  Volume: 268.5
  Hydrophobic surface: 334.397  Hydrophilic surface: 179.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.