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PUBCHEM-ZINC02606559

 MMsINC code: MMs02905933
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1NC(=NC=C1)NCCCO
InChI:   InChI=1/C7H11N3O2/c11-5-1-3-8-7-9-4-2-6(12)10-7/h2,4,11H,1,3,5H2,(H2,8,9,10,12)

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Potential Energy
Epot(MMFF94)=-25.2048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.50705  SlogP: -1.0421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219895  Sterimol/B1: 2.37414  Sterimol/B2: 2.37631  Sterimol/B3: 3.40014
  Sterimol/B4: 4.09192  Sterimol/L: 13.2468 
 
 Surface and Volume Properties
  Accessible surface: 372.315  Positive charged surface: 280.449  Negative charged surface: 91.8658  Volume: 158.625
  Hydrophobic surface: 203.315  Hydrophilic surface: 169
 
 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.