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ENAMINE-ZINC02272796

 MMsINC code: MMs01249111
Type: Neutral
Formula: C11H13N2O2P
SMILES:   P(O)(=O)(C)c1nc2c(n1CC=C)cccc2
InChI:   InChI=1/C11H13N2O2P/c1-3-8-13-10-7-5-4-6-9(10)12-11(13)16(2,14)15/h3-7H,1,8H2,2H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=26.3794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.211 g/mol  logS: -2.24718  SlogP: 0.944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949079  Sterimol/B1: 2.74892  Sterimol/B2: 3.15347  Sterimol/B3: 3.64458
  Sterimol/B4: 7.56018  Sterimol/L: 12.2446 
 
 Surface and Volume Properties
  Accessible surface: 443.046  Positive charged surface: 243.999  Negative charged surface: 199.046  Volume: 220.875
  Hydrophobic surface: 282.019  Hydrophilic surface: 161.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.