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ACROSORGANICS-ZINC03641271

 MMsINC code: MMs00015046
Type: Neutral
Formula: C3H6N2O2
SMILES:   O1NC(=O)C(N)C1
InChI:   InChI=1/C3H6N2O2/c4-2-1-7-5-3(2)6/h2H,1,4H2,(H,5,6)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.093 g/mol  logS: 0.14213  SlogP: -1.6249  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.363974  Sterimol/B1: 2.1279  Sterimol/B2: 2.83353  Sterimol/B3: 2.87409
  Sterimol/B4: 5.22267  Sterimol/L: 7.38038 
 
 Surface and Volume Properties
  Accessible surface: 247.885  Positive charged surface: 170.731  Negative charged surface: 77.1536  Volume: 87.75
  Hydrophobic surface: 78.7542  Hydrophilic surface: 169.1308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.