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ASINEX-ZINC04713008

 MMsINC code: MMs00362457
Type: Neutral
Formula: C19H22N6
SMILES:   [nH]1c2c(cc(cc2)C)c2nnc(nc12)N\N=C\C1CC=C(CC1C)C
InChI:   InChI=1/C19H22N6/c1-11-4-6-14(13(3)8-11)10-20-24-19-22-18-17(23-25-19)15-9-12(2)5-7-16(15)21-18/h4-5,7,9-10,13-14H,6,8H2,1-3H3,(H2,21,22,24,25)/b20-10+/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.427 g/mol  logS: -5.61605  SlogP: 4.20462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0249946  Sterimol/B1: 2.27804  Sterimol/B2: 3.28946  Sterimol/B3: 3.92258
  Sterimol/B4: 6.64815  Sterimol/L: 20.2683 
 
 Surface and Volume Properties
  Accessible surface: 632.153  Positive charged surface: 408.09  Negative charged surface: 218.434  Volume: 330.5
  Hydrophobic surface: 459.062  Hydrophilic surface: 173.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.