MMsINC Database Search


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MMsINC code: MMs03460926

Type: Neutral
Formula: C₁₆H₁₅ClN₄O

SMILES:

Clc1cc(C)c(OC(C)c2[nH]nc(n2)-c2ccncc2)cc1

InChI:

InChI=1/C16H15ClN4O/c1-10-9-13(17)3-4-14(10)22-11(2)15-19-16(21-20-15)12-5-7-18-8-6-12/h3-9,11H,1-2H3,(H,19,20,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9033 kcal/mol

Physical Properties
Molecular Weight: 314.776 g/mol	logS: -4.28297	SlogP: 4.06402	Reactive groups: 0

Topological Properties
Globularity: 0.0320118	Sterimol/B1: 2.06745	Sterimol/B2: 3.45378	Sterimol/B3: 3.66805
Sterimol/B4: 6.56048	Sterimol/L: 17.9415

Surface and Volume Properties
Accessible surface: 554.918	Positive charged surface: 329.435	Negative charged surface: 225.483	Volume: 291
Hydrophobic surface: 460.26	Hydrophilic surface: 94.658

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.