MMsINC Database Search


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MMsINC code: MMs03449199

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1cc2nccc(N\N=C\c3ccccc3O)c2cc1

InChI:

InChI=1/C16H12ClN3O/c17-12-5-6-13-14(7-8-18-15(13)9-12)20-19-10-11-3-1-2-4-16(11)21/h1-10,21H,(H,18,20)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7232 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -3.96779	SlogP: 4.0398	Reactive groups: 0

Topological Properties
Globularity: 0.00135774	Sterimol/B1: 2.13774	Sterimol/B2: 2.1533	Sterimol/B3: 3.19078
Sterimol/B4: 6.25979	Sterimol/L: 17.6206

Surface and Volume Properties
Accessible surface: 521.27	Positive charged surface: 275.838	Negative charged surface: 239.897	Volume: 270.875
Hydrophobic surface: 436.54	Hydrophilic surface: 84.73

Pharmacophoric Properties
Hydrogen bond donors: 2	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.