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ALFAAESAR-ZINC03880789

 MMsINC code: MMs00024406
Type: Neutral
Formula: C4H8N2O
SMILES:   O=C1NCCNC1
InChI:   InChI=1/C4H8N2O/c7-4-3-5-1-2-6-4/h5H,1-3H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.121 g/mol  logS: 0.32111  SlogP: -1.2942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251806  Sterimol/B1: 2.45354  Sterimol/B2: 2.55845  Sterimol/B3: 3.02306
  Sterimol/B4: 4.54486  Sterimol/L: 7.37103 
 
 Surface and Volume Properties
  Accessible surface: 255.742  Positive charged surface: 207.62  Negative charged surface: 48.1227  Volume: 98
  Hydrophobic surface: 150.057  Hydrophilic surface: 105.685
 
 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.