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NCID-ZINC05723581

 MMsINC code: MMs02490388
Type: Neutral
Formula: C24H20N6O6
SMILES:   O=C1Nc2cc([N+](=O)[O-])ccc2N=C1/C(=N\NC(=O)c1ccncc1)/C(O)c1c
cc(cc1)C(O)C
InChI:   InChI=1/C24H20N6O6/c1-13(31)14-2-4-15(5-3-14)22(32)20(28-29-23(33)16-8-10-25-11-9-16)21-24(34)27-19-12-17(30(35)36)6-7-18(19)26-21/h2-13,22,31-32H,1H3,(H,27,34)(H,29,33)/b28-20-/t13-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=179.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.46 g/mol  logS: -5.86564  SlogP: 2.7783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646481  Sterimol/B1: 2.44322  Sterimol/B2: 3.70042  Sterimol/B3: 4.47816
  Sterimol/B4: 11.6208  Sterimol/L: 19.6127 
 
 Surface and Volume Properties
  Accessible surface: 734.827  Positive charged surface: 391.254  Negative charged surface: 343.573  Volume: 423.75
  Hydrophobic surface: 421.464  Hydrophilic surface: 313.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.