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PUBCHEM-ZINC02047715

 MMsINC code: MMs02865527
Type: Neutral
Formula: C9H17N3O2
SMILES:   OC(=O)C(N)CCC\N=C(\N)/CC=C
InChI:   InChI=1/C9H17N3O2/c1-2-4-8(11)12-6-3-5-7(10)9(13)14/h2,7H,1,3-6,10H2,(H2,11,12)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=45.8951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -0.74621  SlogP: 0.1118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947538  Sterimol/B1: 2.44687  Sterimol/B2: 3.5989  Sterimol/B3: 3.64634
  Sterimol/B4: 6.07465  Sterimol/L: 13.8258 
 
 Surface and Volume Properties
  Accessible surface: 449.073  Positive charged surface: 317.89  Negative charged surface: 131.183  Volume: 202.125
  Hydrophobic surface: 193.361  Hydrophilic surface: 255.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.