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ASINEX-ZINC02099979

 MMsINC code: MMs00263807
Type: Neutral
Formula: C15H16N4O4
SMILES:   O=C(NC(CNC(=O)c1cc([O-])c[nH+]c1)C)c1cc([O-])c[nH+]c1
InChI:   InChI=1/C15H16N4O4/c1-9(19-15(23)11-3-13(21)8-17-6-11)4-18-14(22)10-2-12(20)7-16-5-10/h2-3,5-9,20-21H,4H2,1H3,(H,18,22)(H,19,23)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=44.2861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.317 g/mol  logS: -1.03063  SlogP: 0.1507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088196  Sterimol/B1: 2.38652  Sterimol/B2: 3.82181  Sterimol/B3: 4.73935
  Sterimol/B4: 9.12236  Sterimol/L: 14.3067 
 
 Surface and Volume Properties
  Accessible surface: 561.613  Positive charged surface: 361.938  Negative charged surface: 199.675  Volume: 284.5
  Hydrophobic surface: 252.347  Hydrophilic surface: 309.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 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.