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ACROSORGANICS-ZINC00157062

 MMsINC code: MMs00005548
Type: Neutral
Formula: C5H6N2O2
SMILES:   O=C1NC(=O)NC=C1C
InChI:   InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-18.3412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.115 g/mol  logS: -0.43  SlogP: -0.2704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310969  Sterimol/B1: 2.09924  Sterimol/B2: 2.51195  Sterimol/B3: 3.601
  Sterimol/B4: 4.01867  Sterimol/L: 9.1606 
 
 Surface and Volume Properties
  Accessible surface: 277.73  Positive charged surface: 158.155  Negative charged surface: 119.575  Volume: 109.25
  Hydrophobic surface: 121.312  Hydrophilic surface: 156.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.