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ASINEX-ZINC00284305

 MMsINC code: MMs00108294
Type: Neutral
Formula: C8H13N3O2
SMILES:   O=C1N(C)C(=O)N(C)C(NCC)=C1
InChI:   InChI=1/C8H13N3O2/c1-4-9-6-5-7(12)11(3)8(13)10(6)2/h5,9H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=-11.5141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.211 g/mol  logS: -0.64998  SlogP: -0.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334507  Sterimol/B1: 2.42919  Sterimol/B2: 2.42925  Sterimol/B3: 4.02501
  Sterimol/B4: 4.92409  Sterimol/L: 12.0227 
 
 Surface and Volume Properties
  Accessible surface: 381.493  Positive charged surface: 291.937  Negative charged surface: 89.5559  Volume: 174.125
  Hydrophobic surface: 260.267  Hydrophilic surface: 121.226
 
 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.