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MMsINC code: MMs02613317

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C(N1CCc2c(C1)cccc2)c1ccc(nc1)-c1cn[nH]c1

InChI:

InChI=1/C18H16N4O/c23-18(22-8-7-13-3-1-2-4-15(13)12-22)14-5-6-17(19-9-14)16-10-20-21-11-16/h1-6,9-11H,7-8,12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9995 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -2.94987	SlogP: 2.93657	Reactive groups: 0

Topological Properties
Globularity: 0.0633734	Sterimol/B1: 2.34745	Sterimol/B2: 3.24523	Sterimol/B3: 4.30547
Sterimol/B4: 7.20059	Sterimol/L: 15.7844

Surface and Volume Properties
Accessible surface: 540.24	Positive charged surface: 334.69	Negative charged surface: 205.55	Volume: 291.375
Hydrophobic surface: 400.256	Hydrophilic surface: 139.984

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.