MMsINC Database Search


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MMsINC code: MMs00051019

Type: Neutral
Formula: C₁₃H₁₀ClNO₂

SMILES:

ClC(=O)c1cccnc1Oc1ccc(cc1)C

InChI:

InChI=1/C13H10ClNO2/c1-9-4-6-10(7-5-9)17-13-11(12(14)16)3-2-8-15-13/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.082 kcal/mol

Physical Properties
Molecular Weight: 247.681 g/mol	logS: -3.82078	SlogP: 3.56132	Reactive groups: 1

Topological Properties
Globularity: 0.0793845	Sterimol/B1: 3.35928	Sterimol/B2: 3.43588	Sterimol/B3: 4.08218
Sterimol/B4: 4.91995	Sterimol/L: 13.9457

Surface and Volume Properties
Accessible surface: 458.158	Positive charged surface: 238.312	Negative charged surface: 219.845	Volume: 224.875
Hydrophobic surface: 341.384	Hydrophilic surface: 116.774

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.