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PUBCHEM-ZINC05113190

 MMsINC code: MMs03201548
Type: Neutral
Formula: C6H13N3O2
SMILES:   OC(=O)CCCCN=C(N)N
InChI:   InChI=1/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)

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Potential Energy
Epot(MMFF94)=-26.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.189 g/mol  logS: -0.19238  SlogP: -0.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582803  Sterimol/B1: 2.9621  Sterimol/B2: 3.04738  Sterimol/B3: 3.21038
  Sterimol/B4: 3.25257  Sterimol/L: 13.5178 
 
 Surface and Volume Properties
  Accessible surface: 376.458  Positive charged surface: 282.543  Negative charged surface: 93.9154  Volume: 154.875
  Hydrophobic surface: 132.993  Hydrophilic surface: 243.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.