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ACROSORGANICS-ZINC01666720

 MMsINC code: MMs00010425
Type: Neutral
Formula: C3H6N2O
SMILES:   O=C1NCCN1
InChI:   InChI=1/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.3471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.094 g/mol  logS: 0.24683  SlogP: -0.7008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168221  Sterimol/B1: 2.38135  Sterimol/B2: 2.38176  Sterimol/B3: 2.56269
  Sterimol/B4: 4.10174  Sterimol/L: 7.09401 
 
 Surface and Volume Properties
  Accessible surface: 235.144  Positive charged surface: 189.28  Negative charged surface: 45.8642  Volume: 81.375
  Hydrophobic surface: 111.694  Hydrophilic surface: 123.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.