MMsINC Database Search


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MMsINC code: MMs02888698

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1nc(cc(n1)-c1ccccc1)-c1ccccc1O

InChI:

InChI=1/C16H11ClN2O/c17-16-18-13(11-6-2-1-3-7-11)10-14(19-16)12-8-4-5-9-15(12)20/h1-10,20H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3489 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -6.05218	SlogP: 4.1696	Reactive groups: 1

Topological Properties
Globularity: 0.00168883	Sterimol/B1: 2.10391	Sterimol/B2: 2.21466	Sterimol/B3: 3.59711
Sterimol/B4: 7.60561	Sterimol/L: 14.7597

Surface and Volume Properties
Accessible surface: 499.584	Positive charged surface: 220.743	Negative charged surface: 267.77	Volume: 259.25
Hydrophobic surface: 428.933	Hydrophilic surface: 70.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.