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PUBCHEM-ZINC06092962

 MMsINC code: MMs03539156
Type: Neutral
Formula: C15H16N4
SMILES:   NC(=N)c1ccc(cc1)Cc1ccc(cc1)C(N)=N
InChI:   InChI=1/C15H16N4/c16-14(17)12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)15(18)19/h1-8H,9H2,(H3,16,17)(H3,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.321 g/mol  logS: -4.40702  SlogP: 1.84551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135246  Sterimol/B1: 2.49166  Sterimol/B2: 3.38649  Sterimol/B3: 4.39774
  Sterimol/B4: 5.0471  Sterimol/L: 14.8152 
 
 Surface and Volume Properties
  Accessible surface: 482.456  Positive charged surface: 286.435  Negative charged surface: 196.02  Volume: 256
  Hydrophobic surface: 256.361  Hydrophilic surface: 226.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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


MMs03539157
PUBCHEM-ZINC06092962