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CHEMDIV-ZINC00235480

 MMsINC code: MMs00844867
Type: Neutral
Formula: C11H13N3O2
SMILES:   O(C(=O)c1c2n(CCC2)c(C#N)c1N)CC
InChI:   InChI=1/C11H13N3O2/c1-2-16-11(15)9-7-4-3-5-14(7)8(6-12)10(9)13/h2-5,13H2,1H3

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Potential Energy
Epot(MMFF94)=43.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.244 g/mol  logS: -1.19434  SlogP: 1.33125  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804745  Sterimol/B1: 2.14049  Sterimol/B2: 3.8615  Sterimol/B3: 4.64101
  Sterimol/B4: 5.84797  Sterimol/L: 12.6219 
 
 Surface and Volume Properties
  Accessible surface: 451.378  Positive charged surface: 305.534  Negative charged surface: 145.844  Volume: 209.375
  Hydrophobic surface: 264.828  Hydrophilic surface: 186.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.