MMsINC Database Search


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MMsINC code: MMs02100895

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1cc2ncnc(NCc3cc(OC)ccc3)c2cc1

InChI:

InChI=1/C16H14ClN3O/c1-21-13-4-2-3-11(7-13)9-18-16-14-6-5-12(17)8-15(14)19-10-20-16/h2-8,10H,9H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2453 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -4.79471	SlogP: 4.1703	Reactive groups: 0

Topological Properties
Globularity: 0.0728859	Sterimol/B1: 2.38485	Sterimol/B2: 3.95955	Sterimol/B3: 5.50074
Sterimol/B4: 6.16771	Sterimol/L: 16.2056

Surface and Volume Properties
Accessible surface: 539.473	Positive charged surface: 320.893	Negative charged surface: 213.158	Volume: 278.75
Hydrophobic surface: 449.203	Hydrophilic surface: 90.27

Pharmacophoric Properties
Hydrogen bond donors: 1	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.