MMsINC Database Search


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MMsINC code: MMs02794742

Type: Neutral
Formula: C₁₇H₁₄ClN₃O

SMILES:

Clc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1OC

InChI:

InChI=1/C17H14ClN3O/c1-22-16-8-7-13(9-14(16)18)21-17-10-15(19-11-20-17)12-5-3-2-4-6-12/h2-11H,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9813 kcal/mol

Physical Properties
Molecular Weight: 311.772 g/mol	logS: -5.39917	SlogP: 4.5492	Reactive groups: 0

Topological Properties
Globularity: 0.0138384	Sterimol/B1: 2.53742	Sterimol/B2: 3.7745	Sterimol/B3: 3.87953
Sterimol/B4: 4.84838	Sterimol/L: 18.6966

Surface and Volume Properties
Accessible surface: 547.96	Positive charged surface: 323.162	Negative charged surface: 219.378	Volume: 288.375
Hydrophobic surface: 468.294	Hydrophilic surface: 79.666

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.