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ENAMINE-ZINC05901461

 MMsINC code: MMs01644866
Type: Neutral
Formula: C23H17N5O2
SMILES:   O=[N+]([O-])c1ccc(cc1)-c1n[nH]c(c1-c1nc2c(n1C)cccc2)-c1ccccc
1
InChI:   InChI=1/C23H17N5O2/c1-27-19-10-6-5-9-18(19)24-23(27)20-21(15-7-3-2-4-8-15)25-26-22(20)16-11-13-17(14-12-16)28(29)30/h2-14H,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.56 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.422 g/mol  logS: -8.40088  SlogP: 5.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112676  Sterimol/B1: 2.3505  Sterimol/B2: 5.55388  Sterimol/B3: 5.97498
  Sterimol/B4: 6.61428  Sterimol/L: 16.9355 
 
 Surface and Volume Properties
  Accessible surface: 624.486  Positive charged surface: 322.859  Negative charged surface: 301.627  Volume: 366.25
  Hydrophobic surface: 470.982  Hydrophilic surface: 153.504
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.