MMsINC Database Search


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MMsINC code: MMs02520357

Type: Neutral
Formula: C₁₅H₁₃ClN₂O

SMILES:

Clc1ccccc1C(O)Cc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H13ClN2O/c16-11-6-2-1-5-10(11)14(19)9-15-17-12-7-3-4-8-13(12)18-15/h1-8,14,19H,9H2,(H,17,18)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4594 kcal/mol

Physical Properties
Molecular Weight: 272.735 g/mol	logS: -3.97108	SlogP: 3.58787	Reactive groups: 0

Topological Properties
Globularity: 0.0279604	Sterimol/B1: 2.73378	Sterimol/B2: 2.96567	Sterimol/B3: 3.63598
Sterimol/B4: 5.42401	Sterimol/L: 15.923

Surface and Volume Properties
Accessible surface: 487.673	Positive charged surface: 256.438	Negative charged surface: 231.235	Volume: 252.5
Hydrophobic surface: 416.892	Hydrophilic surface: 70.781

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.