MMsINC Database Search


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MMsINC code: MMs03179991

Type: Neutral
Formula: C₁₆H₁₂ClN₃O₂

SMILES:

Clc1cc2nccc(N\N=C\c3ccc(O)cc3O)c2cc1

InChI:

InChI=1/C16H12ClN3O2/c17-11-2-4-13-14(5-6-18-15(13)7-11)20-19-9-10-1-3-12(21)8-16(10)22/h1-9,21-22H,(H,18,20)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5364 kcal/mol

Physical Properties
Molecular Weight: 313.744 g/mol	logS: -3.60584	SlogP: 3.7454	Reactive groups: 0

Topological Properties
Globularity: 0.00256634	Sterimol/B1: 2.12339	Sterimol/B2: 2.20414	Sterimol/B3: 3.06066
Sterimol/B4: 6.35729	Sterimol/L: 18.2036

Surface and Volume Properties
Accessible surface: 531.402	Positive charged surface: 290.53	Negative charged surface: 235.336	Volume: 279.75
Hydrophobic surface: 397.657	Hydrophilic surface: 133.745

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.