MMsINC Database Search


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MMsINC code: MMs03497001

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃

SMILES:

Clc1ccc(OCC(O\N=C(/C)\c2ccncc2)=O)cc1

InChI:

InChI=1/C15H13ClN2O3/c1-11(12-6-8-17-9-7-12)18-21-15(19)10-20-14-4-2-13(16)3-5-14/h2-9H,10H2,1H3/b18-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.98 kcal/mol

Physical Properties
Molecular Weight: 304.733 g/mol	logS: -3.54135	SlogP: 3.0812	Reactive groups: 0

Topological Properties
Globularity: 0.0150174	Sterimol/B1: 2.40356	Sterimol/B2: 2.598	Sterimol/B3: 2.72996
Sterimol/B4: 6.99111	Sterimol/L: 16.9415

Surface and Volume Properties
Accessible surface: 548.29	Positive charged surface: 307.572	Negative charged surface: 240.718	Volume: 272.5
Hydrophobic surface: 464.243	Hydrophilic surface: 84.047

Pharmacophoric Properties
Hydrogen bond donors: 0	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.