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NCID-ZINC05723565

 MMsINC code: MMs02490373
Type: Neutral
Formula: C22H15N7O7
SMILES:   O=C1Nc2cc([N+](=O)[O-])ccc2N=C1/C(=N\NC(=O)c1ccncc1)/C(O)c1c
cc([N+](=O)[O-])cc1
InChI:   InChI=1/C22H15N7O7/c30-20(12-1-3-14(4-2-12)28(33)34)18(26-27-21(31)13-7-9-23-10-8-13)19-22(32)25-17-11-15(29(35)36)5-6-16(17)24-19/h1-11,20,30H,(H,25,32)(H,27,31)/b26-18-/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=186.062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.404 g/mol  logS: -6.55764  SlogP: 2.5377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548636  Sterimol/B1: 3.96022  Sterimol/B2: 4.04986  Sterimol/B3: 5.65968
  Sterimol/B4: 7.16224  Sterimol/L: 19.6734 
 
 Surface and Volume Properties
  Accessible surface: 693.586  Positive charged surface: 316.547  Negative charged surface: 377.04  Volume: 399.75
  Hydrophobic surface: 365.57  Hydrophilic surface: 328.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.