MMsINC Database Search


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MMsINC code: MMs01112452

Type: Neutral
Formula: C₁₈H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1)C(=O)N\N=C\1/c2c(N(CC#C)C/1=O)cccc2

InChI:

InChI=1/C18H12ClN3O2/c1-2-11-22-15-6-4-3-5-14(15)16(18(22)24)20-21-17(23)12-7-9-13(19)10-8-12/h1,3-10H,11H2,(H,21,23)/b20-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6059 kcal/mol

Physical Properties
Molecular Weight: 337.766 g/mol	logS: -5.73483	SlogP: 2.45391	Reactive groups: 0

Topological Properties
Globularity: 0.0250921	Sterimol/B1: 2.077	Sterimol/B2: 2.39791	Sterimol/B3: 4.38361
Sterimol/B4: 8.74123	Sterimol/L: 17.4453

Surface and Volume Properties
Accessible surface: 588.328	Positive charged surface: 256.582	Negative charged surface: 331.746	Volume: 305.25
Hydrophobic surface: 470.755	Hydrophilic surface: 117.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.