MMsINC Database Search


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MMsINC code: MMs00075621

Type: Tautomer
Formula: C₁₅H₁₄Cl₂N₃+

SMILES:

Clc1ccc(Cl)cc1NCc1[nH+]c2c(n1C)cccc2

InChI:

InChI=1/C15H13Cl2N3/c1-20-14-5-3-2-4-12(14)19-15(20)9-18-13-8-10(16)6-7-11(13)17/h2-8,18H,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2465 kcal/mol

Physical Properties
Molecular Weight: 307.204 g/mol	logS: -4.53896	SlogP: 4.5369	Reactive groups: 0

Topological Properties
Globularity: 0.067624	Sterimol/B1: 2.28356	Sterimol/B2: 2.50023	Sterimol/B3: 5.41776
Sterimol/B4: 5.57409	Sterimol/L: 15.9679

Surface and Volume Properties
Accessible surface: 526.305	Positive charged surface: 277.431	Negative charged surface: 248.874	Volume: 278.75
Hydrophobic surface: 450.623	Hydrophilic surface: 75.682

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00075620
ASINEX-ZINC00103945