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MMsINC code: MMs02144154

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C/1c2c(CC\C\1=C/c1ccc(cc1)-c1[nH]nnn1)cccc2

InChI:

InChI=1/C18H14N4O/c23-17-15(10-9-13-3-1-2-4-16(13)17)11-12-5-7-14(8-6-12)18-19-21-22-20-18/h1-8,11H,9-10H2,(H,19,20,21,22)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2578 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.98858	SlogP: 3.07917	Reactive groups: 1

Topological Properties
Globularity: 0.0322043	Sterimol/B1: 2.92142	Sterimol/B2: 3.15954	Sterimol/B3: 3.49921
Sterimol/B4: 6.8148	Sterimol/L: 15.8394

Surface and Volume Properties
Accessible surface: 524.725	Positive charged surface: 264.798	Negative charged surface: 226.425	Volume: 281.5
Hydrophobic surface: 425.753	Hydrophilic surface: 98.972

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02144155
MAYBRIDGE-ZINC00161024