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APOLLO-ZINC02577860

 MMsINC code: MMs00055315
Type: Neutral
Formula: C5H6N2O2
SMILES:   OC(=O)c1ncn(c1)C
InChI:   InChI=1/C5H6N2O2/c1-7-2-4(5(8)9)6-3-7/h2-3H,1H3,(H,8,9)

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Potential Energy
Epot(MMFF94)=16.9662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: -0.00543  SlogP: 0.4775  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196408  Sterimol/B1: 2.0992  Sterimol/B2: 2.51281  Sterimol/B3: 2.9135
  Sterimol/B4: 4.09512  Sterimol/L: 10.2893 
 
 Surface and Volume Properties
  Accessible surface: 293.523  Positive charged surface: 208.967  Negative charged surface: 84.5553  Volume: 112.625
  Hydrophobic surface: 157.542  Hydrophilic surface: 135.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00055316
APOLLO-ZINC02577860