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MMsINC code: MMs01910522

Type: Tautomer
Formula: C₁₅H₁₆ClN₅

SMILES:

Clc1cc2c3ncnc(N4CCN(CC4)C)c3[nH]c2cc1

InChI:

InChI=1/C15H16ClN5/c1-20-4-6-21(7-5-20)15-14-13(17-9-18-15)11-8-10(16)2-3-12(11)19-14/h2-3,8-9,19H,4-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7622 kcal/mol

Physical Properties
Molecular Weight: 301.781 g/mol	logS: -3.41281	SlogP: 2.5163	Reactive groups: 0

Topological Properties
Globularity: 0.0276595	Sterimol/B1: 2.94023	Sterimol/B2: 3.21658	Sterimol/B3: 3.27596
Sterimol/B4: 7.00395	Sterimol/L: 16.8207

Surface and Volume Properties
Accessible surface: 518.64	Positive charged surface: 355.979	Negative charged surface: 157.275	Volume: 276.875
Hydrophobic surface: 427.933	Hydrophilic surface: 90.707

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs01910521
IBS-ZINC04993568