MMsINC Database Search


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MMsINC code: MMs03523417

Type: Neutral
Formula: C₁₃H₁₁ClN₂O

SMILES:

Clc1cc(N=Nc2cc(ccc2O)C)ccc1

InChI:

InChI=1/C13H11ClN2O/c1-9-5-6-13(17)12(7-9)16-15-11-4-2-3-10(14)8-11/h2-8,17H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7465 kcal/mol

Physical Properties
Molecular Weight: 246.697 g/mol	logS: -4.12394	SlogP: 4.76942	Reactive groups: 0

Topological Properties
Globularity: 0.00653621	Sterimol/B1: 2.10471	Sterimol/B2: 2.20085	Sterimol/B3: 2.50088
Sterimol/B4: 6.79354	Sterimol/L: 14.0902

Surface and Volume Properties
Accessible surface: 474.876	Positive charged surface: 231.792	Negative charged surface: 243.084	Volume: 229.5
Hydrophobic surface: 429.748	Hydrophilic surface: 45.128

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.