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ENAMINE-ZINC03246648

 MMsINC code: MMs01328143
Type: Tautomer
Formula: C9H15N2O3P
SMILES:   P(O)(O)(=O)C(N)c1ccc(N(C)C)cc1
InChI:   InChI=1/C9H15N2O3P/c1-11(2)8-5-3-7(4-6-8)9(10)15(12,13)14/h3-6,9H,10H2,1-2H3,(H2,12,13,14)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.204 g/mol  logS: -0.18842  SlogP: -0.0871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804287  Sterimol/B1: 2.47019  Sterimol/B2: 3.35893  Sterimol/B3: 3.61801
  Sterimol/B4: 4.81382  Sterimol/L: 13.1464 
 
 Surface and Volume Properties
  Accessible surface: 429.059  Positive charged surface: 297.608  Negative charged surface: 131.451  Volume: 210.75
  Hydrophobic surface: 257  Hydrophilic surface: 172.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Parent related molecule:


MMs01328142
ENAMINE-ZINC03246648