MMsINC Database Search


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MMsINC code: MMs02812226

Type: Neutral
Formula: C₁₅H₁₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc2c(nc1)cccc2C(=O)N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9315 kcal/mol

Physical Properties
Molecular Weight: 283.718 g/mol	logS: -4.06567	SlogP: 3.0491	Reactive groups: 0

Topological Properties
Globularity: 0.000422577	Sterimol/B1: 2.16663	Sterimol/B2: 2.19572	Sterimol/B3: 3.41843
Sterimol/B4: 6.45709	Sterimol/L: 15.0154

Surface and Volume Properties
Accessible surface: 469.558	Positive charged surface: 234.42	Negative charged surface: 230.126	Volume: 252
Hydrophobic surface: 344.374	Hydrophilic surface: 125.184

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.