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NCID-ZINC01725299

MMsINC code: MMs02349148

Type: Ionized
Formula: C17H17N4O4-
SMILES:   O(C)c1ccc(cc1)-c1nc(nc2c1CN(CCCC(=O)[O-])C2=O)N
InChI:   InChI=1/C17H18N4O4/c1-25-11-6-4-10(5-7-11)14-12-9-21(8-2-3-13(22)23)16(24)15(12)20-17(18)19-14/h4-7H,2-3,8-9H2,1H3,(H,22,23)(H2,18,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.6049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -3.71136  SlogP: 0.4867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0774954  Sterimol/B1: 2.6479  Sterimol/B2: 2.94585  Sterimol/B3: 4.50561
  Sterimol/B4: 10.5811  Sterimol/L: 15.0053 
 
 Surface and Volume Properties
  Accessible surface: 598.125  Positive charged surface: 385.421  Negative charged surface: 210.373  Volume: 310.875
  Hydrophobic surface: 327.668  Hydrophilic surface: 270.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs02349147
NCID-ZINC01725299