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IBS-ZINC04729031

 MMsINC code: MMs01889840
Type: Neutral
Formula: C25H19N7
SMILES:   [nH]1cc(c2c1cccc2)\C=N/Nc1nc2n(c3c(c2nn1)cccc3)Cc1ccccc1
InChI:   InChI=1/C25H19N7/c1-2-8-17(9-3-1)16-32-22-13-7-5-11-20(22)23-24(32)28-25(31-29-23)30-27-15-18-14-26-21-12-6-4-10-19(18)21/h1-15,26H,16H2,(H,28,30,31)/b27-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.476 g/mol  logS: -7.32602  SlogP: 5.2215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314742  Sterimol/B1: 2.19993  Sterimol/B2: 2.29258  Sterimol/B3: 5.00419
  Sterimol/B4: 9.59598  Sterimol/L: 19.3371 
 
 Surface and Volume Properties
  Accessible surface: 688.673  Positive charged surface: 371.349  Negative charged surface: 306.658  Volume: 398.5
  Hydrophobic surface: 530.828  Hydrophilic surface: 157.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.