MMsINC Database Search


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MMsINC code: MMs01917059

Type: Tautomer
Formula: C₁₄H₁₆ClN₅

SMILES:

Clc1cc2c3ncnc(NCCN(C)C)c3[nH]c2cc1

InChI:

InChI=1/C14H16ClN5/c1-20(2)6-5-16-14-13-12(17-8-18-14)10-7-9(15)3-4-11(10)19-13/h3-4,7-8,19H,5-6H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1464 kcal/mol

Physical Properties
Molecular Weight: 289.77 g/mol	logS: -3.13302	SlogP: 2.738	Reactive groups: 0

Topological Properties
Globularity: 0.0202322	Sterimol/B1: 2.41003	Sterimol/B2: 3.22946	Sterimol/B3: 3.7567
Sterimol/B4: 6.69064	Sterimol/L: 17.9192

Surface and Volume Properties
Accessible surface: 531.852	Positive charged surface: 363.196	Negative charged surface: 162.992	Volume: 272.25
Hydrophobic surface: 424.962	Hydrophilic surface: 106.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01917058
IBS-ZINC05041012