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PUBCHEM-ZINC02028968

 MMsINC code: MMs02858296
Type: Neutral
Formula: C10H14N2O2
SMILES:   OC(=O)\C=C\c1ncn(c1)CCCC
InChI:   InChI=1/C10H14N2O2/c1-2-3-6-12-7-9(11-8-12)4-5-10(13)14/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)/b5-4+

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Potential Energy
Epot(MMFF94)=-1.54679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.234 g/mol  logS: -1.55545  SlogP: 2.0474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497701  Sterimol/B1: 2.40347  Sterimol/B2: 2.54872  Sterimol/B3: 4.22861
  Sterimol/B4: 4.90283  Sterimol/L: 15.9703 
 
 Surface and Volume Properties
  Accessible surface: 438.032  Positive charged surface: 295.665  Negative charged surface: 142.368  Volume: 196.125
  Hydrophobic surface: 284.748  Hydrophilic surface: 153.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02858297
PUBCHEM-ZINC02028968