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NCID-ZINC05545258

 MMsINC code: MMs02473618
Type: Neutral
Formula: C5H6N2O
SMILES:   O=C1NC=NC=C1C
InChI:   InChI=1/C5H6N2O/c1-4-2-6-3-7-5(4)8/h2-3H,1H3,(H,6,7,8)

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Potential Energy
Epot(MMFF94)=-3.42013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.116 g/mol  logS: -0.57983  SlogP: 0.0483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339458  Sterimol/B1: 2.37422  Sterimol/B2: 2.37589  Sterimol/B3: 3.77541
  Sterimol/B4: 3.81243  Sterimol/L: 8.69781 
 
 Surface and Volume Properties
  Accessible surface: 262.293  Positive charged surface: 186.671  Negative charged surface: 75.6226  Volume: 104.5
  Hydrophobic surface: 145.301  Hydrophilic surface: 116.992
 
 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.