MMsINC Database Search


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MMsINC code: MMs03425864

Type: Neutral
Formula: C₁₄H₁₃ClN₂O

SMILES:

Clc1ccccc1N=Nc1cc(ccc1O)CC

InChI:

InChI=1/C14H13ClN2O/c1-2-10-7-8-14(18)13(9-10)17-16-12-6-4-3-5-11(12)15/h3-9,18H,2H2,1H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.653 kcal/mol

Physical Properties
Molecular Weight: 260.724 g/mol	logS: -4.63916	SlogP: 5.02337	Reactive groups: 0

Topological Properties
Globularity: 0.0230559	Sterimol/B1: 2.07494	Sterimol/B2: 3.05478	Sterimol/B3: 3.4212
Sterimol/B4: 7.09369	Sterimol/L: 14.0225

Surface and Volume Properties
Accessible surface: 505.81	Positive charged surface: 263.881	Negative charged surface: 241.929	Volume: 246.875
Hydrophobic surface: 435.639	Hydrophilic surface: 70.171

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.