MMsINC Database Search


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MMsINC code: MMs02671344

Type: Neutral
Formula: C₁₇H₁₆ClN₅O

SMILES:

Clc1cc(-c2nc(nc(n2)N)NCc2ccccc2)c(OC)cc1

InChI:

InChI=1/C17H16ClN5O/c1-24-14-8-7-12(18)9-13(14)15-21-16(19)23-17(22-15)20-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.64354 kcal/mol

Physical Properties
Molecular Weight: 341.802 g/mol	logS: -6.40925	SlogP: 3.6613	Reactive groups: 0

Topological Properties
Globularity: 0.0355685	Sterimol/B1: 3.61675	Sterimol/B2: 3.61916	Sterimol/B3: 4.24098
Sterimol/B4: 8.20989	Sterimol/L: 16.8534

Surface and Volume Properties
Accessible surface: 609.796	Positive charged surface: 379.025	Negative charged surface: 224.801	Volume: 312.25
Hydrophobic surface: 468.958	Hydrophilic surface: 140.838

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.