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ASINEX-ZINC00284299

 MMsINC code: MMs00108293
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1N(C)C(=O)NC(NCC)=C1
InChI:   InChI=1/C7H11N3O2/c1-3-8-5-4-6(11)10(2)7(12)9-5/h4,8H,3H2,1-2H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=-27.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.75597  SlogP: -0.3811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250742  Sterimol/B1: 2.37603  Sterimol/B2: 2.51263  Sterimol/B3: 3.95281
  Sterimol/B4: 3.97775  Sterimol/L: 12.0239 
 
 Surface and Volume Properties
  Accessible surface: 357.199  Positive charged surface: 253.886  Negative charged surface: 103.313  Volume: 157.875
  Hydrophobic surface: 203.668  Hydrophilic surface: 153.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.