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PUBCHEM-ZINC02734888

 MMsINC code: MMs02913226
Type: Neutral
Formula: C10H15N3O
SMILES:   O=C(N(CC#N)CC#N)C(CCC)C
InChI:   InChI=1/C10H15N3O/c1-3-4-9(2)10(14)13(7-5-11)8-6-12/h9H,3-4,7-8H2,1-2H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=27.9946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.25 g/mol  logS: -1.8532  SlogP: 1.29837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164436  Sterimol/B1: 2.70281  Sterimol/B2: 3.94069  Sterimol/B3: 4.21376
  Sterimol/B4: 5.39409  Sterimol/L: 12.7905 
 
 Surface and Volume Properties
  Accessible surface: 421.957  Positive charged surface: 257.261  Negative charged surface: 164.696  Volume: 204.875
  Hydrophobic surface: 200.603  Hydrophilic surface: 221.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.