MMsINC Database Search


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MMsINC code: MMs02140510

Type: Neutral
Formula: C₁₅H₁₄ClNO

SMILES:

Clc1cc(\C=N\C(C)c2ccccc2)c(O)cc1

InChI:

InChI=1/C15H14ClNO/c1-11(12-5-3-2-4-6-12)17-10-13-9-14(16)7-8-15(13)18/h2-11,18H,1H3/b17-10+/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1163 kcal/mol

Physical Properties
Molecular Weight: 259.736 g/mol	logS: -3.95321	SlogP: 4.3212	Reactive groups: 0

Topological Properties
Globularity: 0.130735	Sterimol/B1: 2.1433	Sterimol/B2: 2.18256	Sterimol/B3: 5.83162
Sterimol/B4: 6.14506	Sterimol/L: 14.4917

Surface and Volume Properties
Accessible surface: 493.936	Positive charged surface: 256.994	Negative charged surface: 236.942	Volume: 252.875
Hydrophobic surface: 432.114	Hydrophilic surface: 61.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.