MMsINC Database Search


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MMsINC code: MMs01755141

Type: Neutral
Formula: C₁₈H₁₅ClN₄O

SMILES:

Clc1cc2c3ncnc(NCc4ccccc4OC)c3[nH]c2cc1

InChI:

InChI=1/C18H15ClN4O/c1-24-15-5-3-2-4-11(15)9-20-18-17-16(21-10-22-18)13-8-12(19)6-7-14(13)23-17/h2-8,10,23H,9H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4444 kcal/mol

Physical Properties
Molecular Weight: 338.798 g/mol	logS: -5.05341	SlogP: 4.6516	Reactive groups: 0

Topological Properties
Globularity: 0.112033	Sterimol/B1: 2.43506	Sterimol/B2: 3.11571	Sterimol/B3: 6.9875
Sterimol/B4: 7.09199	Sterimol/L: 17.5033

Surface and Volume Properties
Accessible surface: 591.672	Positive charged surface: 357.333	Negative charged surface: 228.904	Volume: 309.5
Hydrophobic surface: 488.443	Hydrophilic surface: 103.229

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

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Ions/Tautomers related molecules: no related molecules available.