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SIAL-ZINC02530738

 MMsINC code: MMs03914369
Type: Neutral
Formula: C5H10N2O
SMILES:   O=C1NCCNC1C
InChI:   InChI=1/C5H10N2O/c1-4-5(8)7-3-2-6-4/h4,6H,2-3H2,1H3,(H,7,8)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 114.148 g/mol  logS: -0.0061  SlogP: -0.9057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151756  Sterimol/B1: 2.57299  Sterimol/B2: 3.21288  Sterimol/B3: 3.3431
  Sterimol/B4: 4.0171  Sterimol/L: 8.75775 
 
 Surface and Volume Properties
  Accessible surface: 282.539  Positive charged surface: 224.458  Negative charged surface: 58.0801  Volume: 114.875
  Hydrophobic surface: 169.483  Hydrophilic surface: 113.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.