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NCID-ZINC05496335

 MMsINC code: MMs02467742
Type: Neutral
Formula: C10H13N2O3P
SMILES:   P12(OC(=O)C(N1)C)Oc1c(N2C)cccc1
InChI:   InChI=1/C10H13N2O3P/c1-7-10(13)15-16(11-7)12(2)8-5-3-4-6-9(8)14-16/h3-7,11,16H,1-2H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=233.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.199 g/mol  logS: -2.20361  SlogP: 1.46  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0639518  Sterimol/B1: 2.99447  Sterimol/B2: 3.52887  Sterimol/B3: 3.68235
  Sterimol/B4: 4.30941  Sterimol/L: 13.0709 
 
 Surface and Volume Properties
  Accessible surface: 405.225  Positive charged surface: 228.982  Negative charged surface: 176.243  Volume: 206.75
  Hydrophobic surface: 290.809  Hydrophilic surface: 114.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.