MMsINC Database Search


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MMsINC code: MMs02677530

Type: Neutral
Formula: C₁₄H₁₀ClN₃O₂

SMILES:

Clc1cc(C(=O)Nc2[nH]c3c(n2)cccc3)c(O)cc1

InChI:

InChI=1/C14H10ClN3O2/c15-8-5-6-12(19)9(7-8)13(20)18-14-16-10-3-1-2-4-11(10)17-14/h1-7,19H,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0352 kcal/mol

Physical Properties
Molecular Weight: 287.706 g/mol	logS: -4.74865	SlogP: 3.1742	Reactive groups: 0

Topological Properties
Globularity: 0.00134461	Sterimol/B1: 2.16477	Sterimol/B2: 2.17038	Sterimol/B3: 3.43229
Sterimol/B4: 5.86868	Sterimol/L: 15.9716

Surface and Volume Properties
Accessible surface: 496.346	Positive charged surface: 242.202	Negative charged surface: 254.144	Volume: 247.5
Hydrophobic surface: 361.265	Hydrophilic surface: 135.081

Pharmacophoric Properties
Hydrogen bond donors: 4	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.