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NANOSIN-ZINC03875397

 MMsINC code: MMs02203028
Type: Neutral
Formula: C4H8N2O2
SMILES:   O1CCN(N=O)CC1
InChI:   InChI=1/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.12 g/mol  logS: -0.08231  SlogP: 2.77556e-17  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267428  Sterimol/B1: 2.66207  Sterimol/B2: 2.9805  Sterimol/B3: 3.13195
  Sterimol/B4: 4.91803  Sterimol/L: 8.20271 
 
 Surface and Volume Properties
  Accessible surface: 272.149  Positive charged surface: 194.07  Negative charged surface: 78.0794  Volume: 104.375
  Hydrophobic surface: 258.137  Hydrophilic surface: 14.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.