MMsINC Database Search


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MMsINC code: MMs03337002

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₂

SMILES:

Clc1c2[nH]c(c3CCN=C(c(c23)cc1)C)C(OCC)=O

InChI:

InChI=1/C15H15ClN2O2/c1-3-20-15(19)13-10-6-7-17-8(2)9-4-5-11(16)14(18-13)12(9)10/h4-5,18H,3,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6115 kcal/mol

Physical Properties
Molecular Weight: 290.75 g/mol	logS: -3.86184	SlogP: 3.36307	Reactive groups: 0

Topological Properties
Globularity: 0.038823	Sterimol/B1: 3.25496	Sterimol/B2: 3.50893	Sterimol/B3: 5.34064
Sterimol/B4: 5.95382	Sterimol/L: 15.0606

Surface and Volume Properties
Accessible surface: 502.892	Positive charged surface: 308.292	Negative charged surface: 190.688	Volume: 265.625
Hydrophobic surface: 409.214	Hydrophilic surface: 93.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.