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NCID-ZINC01766234

 MMsINC code: MMs02369797
Type: Neutral
Formula: C12H14N4O
SMILES:   OC(CNc1nc(ncc1)N)c1ccccc1
InChI:   InChI=1/C12H14N4O/c13-12-14-7-6-11(16-12)15-8-10(17)9-4-2-1-3-5-9/h1-7,10,17H,8H2,(H3,13,14,15,16)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=16.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.271 g/mol  logS: -2.28344  SlogP: 1.2998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771699  Sterimol/B1: 3.55019  Sterimol/B2: 3.72539  Sterimol/B3: 3.81104
  Sterimol/B4: 4.46632  Sterimol/L: 15.4637 
 
 Surface and Volume Properties
  Accessible surface: 467.429  Positive charged surface: 306.649  Negative charged surface: 160.779  Volume: 225.625
  Hydrophobic surface: 284.375  Hydrophilic surface: 183.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.