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MMsINC code: MMs00993398

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(Nc1cc(ccc1)C#N)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N4O/c19-11-13-4-3-5-15(10-13)22-18(23)20-9-8-14-12-21-17-7-2-1-6-16(14)17/h1-7,10,12,21H,8-9H2,(H2,20,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1111 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -3.89839	SlogP: 3.40375	Reactive groups: 0

Topological Properties
Globularity: 0.0453578	Sterimol/B1: 2.17237	Sterimol/B2: 3.87177	Sterimol/B3: 4.51051
Sterimol/B4: 6.32519	Sterimol/L: 17.2485

Surface and Volume Properties
Accessible surface: 573.364	Positive charged surface: 342.665	Negative charged surface: 226.52	Volume: 298.375
Hydrophobic surface: 382.36	Hydrophilic surface: 191.004

Pharmacophoric Properties
Hydrogen bond donors: 3	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.