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NCID-ZINC05700172

 MMsINC code: MMs02486613
Type: Neutral
Formula: C12H19N3O6
SMILES:   O1C(CO)C(O)C(O)C(N(C)C)C1N1C=CC(=O)NC1=O
InChI:   InChI=1/C12H19N3O6/c1-14(2)8-10(19)9(18)6(5-16)21-11(8)15-4-3-7(17)13-12(15)20/h3-4,6,8-11,16,18-19H,5H2,1-2H3,(H,13,17,20)/t6-,8-,9+,10+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.299 g/mol  logS: 0.23046  SlogP: -2.5789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.193218  Sterimol/B1: 2.18036  Sterimol/B2: 3.70724  Sterimol/B3: 4.24388
  Sterimol/B4: 8.3909  Sterimol/L: 12.4682 
 
 Surface and Volume Properties
  Accessible surface: 476.132  Positive charged surface: 341.216  Negative charged surface: 134.916  Volume: 256.75
  Hydrophobic surface: 235.156  Hydrophilic surface: 240.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.