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ACROSORGANICS-ZINC00895228

 MMsINC code: MMs00008150
Type: Neutral
Formula: C4H6N2O2
SMILES:   O=C1NC(=O)NCC1
InChI:   InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-32.8291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.104 g/mol  logS: -0.0224  SlogP: -0.7841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157037  Sterimol/B1: 2.56721  Sterimol/B2: 3.15553  Sterimol/B3: 3.78771
  Sterimol/B4: 4.11582  Sterimol/L: 7.84063 
 
 Surface and Volume Properties
  Accessible surface: 260.796  Positive charged surface: 173.969  Negative charged surface: 86.8276  Volume: 97.75
  Hydrophobic surface: 99.8632  Hydrophilic surface: 160.9328
 
 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.