MMsINC Database Search


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MMsINC code: MMs01675801

Type: Neutral
Formula: C₁₅H₁₀ClN₃O

SMILES:

Clc1cc2nc([nH]c2cc1)COc1ccc(cc1)C#N

InChI:

InChI=1/C15H10ClN3O/c16-11-3-6-13-14(7-11)19-15(18-13)9-20-12-4-1-10(8-17)2-5-12/h1-7H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.647 kcal/mol

Physical Properties
Molecular Weight: 283.718 g/mol	logS: -4.5399	SlogP: 3.93338	Reactive groups: 0

Topological Properties
Globularity: 0.00303057	Sterimol/B1: 2.37369	Sterimol/B2: 2.37641	Sterimol/B3: 2.69744
Sterimol/B4: 5.13662	Sterimol/L: 19.0379

Surface and Volume Properties
Accessible surface: 512.092	Positive charged surface: 247.934	Negative charged surface: 264.158	Volume: 256.25
Hydrophobic surface: 382.48	Hydrophilic surface: 129.612

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.