MMsINC Database Search


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MMsINC code: MMs02861981

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1ccccc1C(O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H11ClN2O/c15-10-6-2-1-5-9(10)13(18)14-16-11-7-3-4-8-12(11)17-14/h1-8,13,18H,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0468 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -3.90961	SlogP: 3.3935	Reactive groups: 0

Topological Properties
Globularity: 0.11015	Sterimol/B1: 2.3623	Sterimol/B2: 3.98079	Sterimol/B3: 4.46925
Sterimol/B4: 5.69206	Sterimol/L: 13.299

Surface and Volume Properties
Accessible surface: 459.075	Positive charged surface: 228.195	Negative charged surface: 230.88	Volume: 233.375
Hydrophobic surface: 393.188	Hydrophilic surface: 65.887

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.