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PUBCHEM-ZINC05112906

 MMsINC code: MMs03201312
Type: Neutral
Formula: C4H10N2O2
SMILES:   O=C(NO)CCCN
InChI:   InChI=1/C4H10N2O2/c5-3-1-2-4(7)6-8/h8H,1-3,5H2,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 118.136 g/mol  logS: 0.55246  SlogP: -0.7693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447043  Sterimol/B1: 2.43376  Sterimol/B2: 2.55363  Sterimol/B3: 2.91074
  Sterimol/B4: 3.09268  Sterimol/L: 11.5947 
 
 Surface and Volume Properties
  Accessible surface: 310.156  Positive charged surface: 228.668  Negative charged surface: 81.4876  Volume: 113.625
  Hydrophobic surface: 112.03  Hydrophilic surface: 198.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03201313
PUBCHEM-ZINC05112906