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PUBCHEM-ZINC06521332

 MMsINC code: MMs03779730
Type: Neutral
Formula: C12H20N3O7P
SMILES:   P(OC)(OC)(=O)NC1CC(OC1CO)N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H20N3O7P/c1-7-5-15(12(18)13-11(7)17)10-4-8(9(6-16)22-10)14-23(19,20-2)21-3/h5,8-10,16H,4,6H2,1-3H3,(H,14,19)(H,13,17,18)/t8-,9+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.71055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.28 g/mol  logS: -0.21358  SlogP: -1.1618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0917969  Sterimol/B1: 2.25243  Sterimol/B2: 4.67379  Sterimol/B3: 4.77402
  Sterimol/B4: 7.07776  Sterimol/L: 15.3729 
 
 Surface and Volume Properties
  Accessible surface: 558.028  Positive charged surface: 387.878  Negative charged surface: 170.151  Volume: 296.5
  Hydrophobic surface: 330.348  Hydrophilic surface: 227.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.