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MMsINC code: MMs02562016

Type: Neutral
Formula: C₁₇H₁₄ClN₄+

SMILES:

Clc1cccc(N\C=C(\C#N)/c2[nH+]c3c([nH]2)cccc3)c1C

InChI:

InChI=1/C17H13ClN4/c1-11-13(18)5-4-8-14(11)20-10-12(9-19)17-21-15-6-2-3-7-16(15)22-17/h2-8,10,20H,1H3,(H,21,22)/p+1/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3607 kcal/mol

Physical Properties
Molecular Weight: 309.78 g/mol	logS: -4.73066	SlogP: 3.9204	Reactive groups: 0

Topological Properties
Globularity: 0.0640861	Sterimol/B1: 2.17524	Sterimol/B2: 2.98419	Sterimol/B3: 4.61768
Sterimol/B4: 8.60335	Sterimol/L: 15.7925

Surface and Volume Properties
Accessible surface: 558.845	Positive charged surface: 286.927	Negative charged surface: 271.918	Volume: 294.25
Hydrophobic surface: 430.741	Hydrophilic surface: 128.104

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02562017
OTAVA-ZINC01775471