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CHEMDIV-ZINC00083743

 MMsINC code: MMs00831446
Type: Neutral
Formula: C20H18N5+
SMILES:   [nH+]1c2n(c3c1cccc3)C(Nc1ccncc1)=C(CC)C(C)=C2C#N
InChI:   InChI=1/C20H17N5/c1-3-15-13(2)16(12-21)20-24-17-6-4-5-7-18(17)25(20)19(15)23-14-8-10-22-11-9-14/h4-11H,3H2,1-2H3,(H,22,23)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.399 g/mol  logS: -4.34376  SlogP: 3.85178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149484  Sterimol/B1: 3.54064  Sterimol/B2: 4.06507  Sterimol/B3: 4.27231
  Sterimol/B4: 8.5783  Sterimol/L: 12.5702 
 
 Surface and Volume Properties
  Accessible surface: 555.547  Positive charged surface: 361.909  Negative charged surface: 193.638  Volume: 327.375
  Hydrophobic surface: 401.631  Hydrophilic surface: 153.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00831447
CHEMDIV-ZINC00083743