MMsINC Database Search


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MMsINC code: MMs00918999

Type: Neutral
Formula: C₁₈H₁₄ClN₄+

SMILES:

ClC=1C=Cc2[nH+]c(-c3ncccc3)c(n2C=1)Nc1ccccc1

InChI:

InChI=1/C18H13ClN4/c19-13-9-10-16-22-17(15-8-4-5-11-20-15)18(23(16)12-13)21-14-6-2-1-3-7-14/h1-12,21H/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4214 kcal/mol

Physical Properties
Molecular Weight: 321.791 g/mol	logS: -4.45958	SlogP: 4.2807	Reactive groups: 0

Topological Properties
Globularity: 0.0694573	Sterimol/B1: 2.83808	Sterimol/B2: 3.06479	Sterimol/B3: 3.84751
Sterimol/B4: 9.10869	Sterimol/L: 14.0175

Surface and Volume Properties
Accessible surface: 555.969	Positive charged surface: 312.653	Negative charged surface: 243.316	Volume: 303.75
Hydrophobic surface: 492.833	Hydrophilic surface: 63.136

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Ions/Tautomers related molecules

MMs00919000
CHEMDIV-ZINC03906257