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CHEMDIV-ZINC06768566

 MMsINC code: MMs01017985
Type: Neutral
Formula: C18H19N5
SMILES:   n12ncc(c1NC(c1cc(ccc1)C)=C2NC1CCCC1)C#N
InChI:   InChI=1/C18H19N5/c1-12-5-4-6-13(9-12)16-18(21-15-7-2-3-8-15)23-17(22-16)14(10-19)11-20-23/h4-6,9,11,15,21-22H,2-3,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.385 g/mol  logS: -3.97998  SlogP: 3.3042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120066  Sterimol/B1: 2.37887  Sterimol/B2: 4.62504  Sterimol/B3: 4.83985
  Sterimol/B4: 9.48247  Sterimol/L: 13.2708 
 
 Surface and Volume Properties
  Accessible surface: 564.602  Positive charged surface: 374.898  Negative charged surface: 189.704  Volume: 307
  Hydrophobic surface: 452.954  Hydrophilic surface: 111.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.