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PUBCHEM-ZINC05807084

 MMsINC code: MMs03393194
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)=22.1561 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: 0.0528205  Sterimol/B1: 3.07459  Sterimol/B2: 3.24367  Sterimol/B3: 3.52363
  Sterimol/B4: 3.83576  Sterimol/L: 14.7638 
 
 Surface and Volume Properties
  Accessible surface: 431.468  Positive charged surface: 304.248  Negative charged surface: 127.22  Volume: 195.5
  Hydrophobic surface: 299.216  Hydrophilic surface: 132.252
 
 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: no related molecules available.