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NCID-ZINC05640545

 MMsINC code: MMs02481804
Type: Neutral
Formula: C12H18N3O6P
SMILES:   P1(OC2CC(OC2CO1)N1C=C(C)C(=O)NC1=O)(=O)N(C)C
InChI:   InChI=1/C12H18N3O6P/c1-7-5-15(12(17)13-11(7)16)10-4-8-9(20-10)6-19-22(18,21-8)14(2)3/h5,8-10H,4,6H2,1-3H3,(H,13,16,17)/t8-,9+,10+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.96906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.265 g/mol  logS: -0.64054  SlogP: -0.4281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787367  Sterimol/B1: 2.17604  Sterimol/B2: 2.90654  Sterimol/B3: 4.45469
  Sterimol/B4: 6.76805  Sterimol/L: 15.5909 
 
 Surface and Volume Properties
  Accessible surface: 525.835  Positive charged surface: 378.245  Negative charged surface: 147.59  Volume: 275.375
  Hydrophobic surface: 360.872  Hydrophilic surface: 164.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.