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NCID-ZINC04915210

 MMsINC code: MMs02415678
Type: Ionized
Formula: C17H17N4O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2N=CN(Cc3ccccc3)C(=O)c2nc1
InChI:   InChI=1/C17H17N4O5/c22-7-11-13(23)14(24)17(26-11)21-9-18-12-15(21)19-8-20(16(12)25)6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,22-23H,6-7H2/q-1/t11-,13+,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.346 g/mol  logS: -2.34816  SlogP: 0.6105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073105  Sterimol/B1: 2.89385  Sterimol/B2: 2.94352  Sterimol/B3: 4.95322
  Sterimol/B4: 5.8836  Sterimol/L: 16.813 
 
 Surface and Volume Properties
  Accessible surface: 571.829  Positive charged surface: 350.404  Negative charged surface: 221.425  Volume: 315.625
  Hydrophobic surface: 371.765  Hydrophilic surface: 200.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02415677
NCID-ZINC04915210