MMsINC Database Search


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MMsINC code: MMs00698431

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₂

SMILES:

Clc1cc(ccc1)C(=O)NNC(=C)c1ccccc1O

InChI:

InChI=1/C15H13ClN2O2/c1-10(13-7-2-3-8-14(13)19)17-18-15(20)11-5-4-6-12(16)9-11/h2-9,17,19H,1H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6616 kcal/mol

Physical Properties
Molecular Weight: 288.734 g/mol	logS: -3.93032	SlogP: 2.9509	Reactive groups: 1

Topological Properties
Globularity: 0.0389827	Sterimol/B1: 2.93272	Sterimol/B2: 3.18773	Sterimol/B3: 3.59161
Sterimol/B4: 5.74877	Sterimol/L: 16.5505

Surface and Volume Properties
Accessible surface: 522.161	Positive charged surface: 242.72	Negative charged surface: 279.44	Volume: 265
Hydrophobic surface: 390.698	Hydrophilic surface: 131.463

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.