MMsINC Database Search


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MMsINC code: MMs01582528

Type: Tautomer
Formula: C₁₅H₁₃ClN₄

SMILES:

Clc1cc(ccc1)/C(=N\Nc1[nH]c2c(n1)cccc2)/C

InChI:

InChI=1/C15H13ClN4/c1-10(11-5-4-6-12(16)9-11)19-20-15-17-13-7-2-3-8-14(13)18-15/h2-9H,1H3,(H2,17,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.789 kcal/mol

Physical Properties
Molecular Weight: 284.75 g/mol	logS: -5.0688	SlogP: 4.0524	Reactive groups: 0

Topological Properties
Globularity: 0.00284222	Sterimol/B1: 1.96996	Sterimol/B2: 2.10325	Sterimol/B3: 2.51203
Sterimol/B4: 7.18651	Sterimol/L: 17.7455

Surface and Volume Properties
Accessible surface: 525.161	Positive charged surface: 266.411	Negative charged surface: 258.75	Volume: 266.375
Hydrophobic surface: 439.645	Hydrophilic surface: 85.516

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs01582527
ENAMINE-ZINC05070811