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NCID-ZINC01590679

 MMsINC code: MMs02245552
Type: Neutral
Formula: C9H13N2O3P
SMILES:   P1(OCCN(N1)C)(Oc1ccccc1)=O
InChI:   InChI=1/C9H13N2O3P/c1-11-7-8-13-15(12,10-11)14-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,10,12)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=51.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.188 g/mol  logS: -1.2151  SlogP: 0.5699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701188  Sterimol/B1: 2.05443  Sterimol/B2: 2.36106  Sterimol/B3: 3.7214
  Sterimol/B4: 5.7812  Sterimol/L: 12.4593 
 
 Surface and Volume Properties
  Accessible surface: 424.291  Positive charged surface: 284.057  Negative charged surface: 140.235  Volume: 202.25
  Hydrophobic surface: 356.326  Hydrophilic surface: 67.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.