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NANOSIN-ZINC02024502

 MMsINC code: MMs02201430
Type: Neutral
Formula: C21H17N5O6
SMILES:   O=C(Nc1cc([N+](=O)[O-])ccc1C)c1ccc(nc1)C(=O)Nc1cc([N+](=O)[O
-])ccc1C
InChI:   InChI=1/C21H17N5O6/c1-12-3-6-15(25(29)30)9-18(12)23-20(27)14-5-8-17(22-11-14)21(28)24-19-10-16(26(31)32)7-4-13(19)2/h3-11H,1-2H3,(H,23,27)(H,24,28)

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Potential Energy
Epot(MMFF94)=151.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.396 g/mol  logS: -6.12104  SlogP: 4.01944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00883281  Sterimol/B1: 2.20066  Sterimol/B2: 2.66362  Sterimol/B3: 2.8354
  Sterimol/B4: 7.831  Sterimol/L: 21.5549 
 
 Surface and Volume Properties
  Accessible surface: 692.319  Positive charged surface: 326.691  Negative charged surface: 365.628  Volume: 375.125
  Hydrophobic surface: 450.521  Hydrophilic surface: 241.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.