MMsINC Database Search


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MMsINC code: MMs00500735

Type: Tautomer
Formula: C₁₃H₁₁ClN₃+

SMILES:

Clc1ccc(cc1)-c1[nH+]c2n(c1)C=CC=C2N

InChI:

InChI=1/C13H10ClN3/c14-10-5-3-9(4-6-10)12-8-17-7-1-2-11(15)13(17)16-12/h1-8H,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8611 kcal/mol

Physical Properties
Molecular Weight: 244.705 g/mol	logS: -3.47771	SlogP: 2.4065	Reactive groups: 0

Topological Properties
Globularity: 0.0176759	Sterimol/B1: 2.3893	Sterimol/B2: 2.77085	Sterimol/B3: 3.13783
Sterimol/B4: 5.51889	Sterimol/L: 14.9789

Surface and Volume Properties
Accessible surface: 450.186	Positive charged surface: 272.512	Negative charged surface: 177.673	Volume: 227
Hydrophobic surface: 328.996	Hydrophilic surface: 121.19

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:

MMs00500734
CHEMBLOCK-ZINC00128616