MMsINC Database Search


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MMsINC code: MMs01182765

Type: Neutral
Formula: C₁₄H₁₁ClN₂O

SMILES:

Clc1cc2nc(oc2cc1)Cc1cc(N)ccc1

InChI:

InChI=1/C14H11ClN2O/c15-10-4-5-13-12(8-10)17-14(18-13)7-9-2-1-3-11(16)6-9/h1-6,8H,7,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2057 kcal/mol

Physical Properties
Molecular Weight: 258.708 g/mol	logS: -4.10481	SlogP: 3.65417	Reactive groups: 0

Topological Properties
Globularity: 0.111724	Sterimol/B1: 2.38789	Sterimol/B2: 2.60756	Sterimol/B3: 5.05427
Sterimol/B4: 5.69255	Sterimol/L: 13.8934

Surface and Volume Properties
Accessible surface: 479.701	Positive charged surface: 257.129	Negative charged surface: 222.571	Volume: 237
Hydrophobic surface: 383.62	Hydrophilic surface: 96.081

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.