MMsINC Database Search


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MMsINC code: MMs00078706

Type: Neutral
Formula: C₁₃H₉ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)-c1ccc(N)cc1

InChI:

InChI=1/C13H9ClN2O/c14-9-3-6-12-11(7-9)16-13(17-12)8-1-4-10(15)5-2-8/h1-7H,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6647 kcal/mol

Physical Properties
Molecular Weight: 244.681 g/mol	logS: -5.15572	SlogP: 3.7304	Reactive groups: 0

Topological Properties
Globularity: 1.00143e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.09934	Sterimol/B3: 2.79627
Sterimol/B4: 5.119	Sterimol/L: 15.6012

Surface and Volume Properties
Accessible surface: 446.459	Positive charged surface: 226.979	Negative charged surface: 219.48	Volume: 221.625
Hydrophobic surface: 346.171	Hydrophilic surface: 100.288

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.