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PUBCHEM-ZINC05933825

 MMsINC code: MMs03451704
Type: Neutral
Formula: C15H13N5
SMILES:   n1cccnc1Nc1c2cc(ccc2ccc1)C(N)=N
InChI:   InChI=1/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.304 g/mol  logS: -4.84056  SlogP: 2.65747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144235  Sterimol/B1: 2.23539  Sterimol/B2: 2.48757  Sterimol/B3: 3.0742
  Sterimol/B4: 7.81022  Sterimol/L: 14.7513 
 
 Surface and Volume Properties
  Accessible surface: 480.107  Positive charged surface: 298.643  Negative charged surface: 170.393  Volume: 251
  Hydrophobic surface: 325.331  Hydrophilic surface: 154.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03451705
PUBCHEM-ZINC05933825