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CHEMDIV-ZINC00257810

 MMsINC code: MMs00846908
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1NC(=NC(C)=C1CCO)N
InChI:   InChI=1/C7H11N3O2/c1-4-5(2-3-11)6(12)10-7(8)9-4/h11H,2-3H2,1H3,(H3,8,9,10,12)

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Potential Energy
Epot(MMFF94)=-16.6924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.60894  SlogP: -0.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848588  Sterimol/B1: 2.18479  Sterimol/B2: 2.82173  Sterimol/B3: 2.92102
  Sterimol/B4: 6.46676  Sterimol/L: 11.4354 
 
 Surface and Volume Properties
  Accessible surface: 352.604  Positive charged surface: 251.002  Negative charged surface: 101.602  Volume: 155
  Hydrophobic surface: 143.766  Hydrophilic surface: 208.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.