MMsINC Database Search


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MMsINC code: MMs02675888

Type: Neutral
Formula: C₁₀H₁₂ClN₃O₂

SMILES:

Clc1ccc(cc1NC(=O)NC(=O)NC)C

InChI:

InChI=1/C10H12ClN3O2/c1-6-3-4-7(11)8(5-6)13-10(16)14-9(15)12-2/h3-5H,1-2H3,(H3,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.6035 kcal/mol

Physical Properties
Molecular Weight: 241.678 g/mol	logS: -2.86493	SlogP: 2.10932	Reactive groups: 0

Topological Properties
Globularity: 0.0201546	Sterimol/B1: 2.15054	Sterimol/B2: 2.50347	Sterimol/B3: 2.98802
Sterimol/B4: 7.76053	Sterimol/L: 14.5622

Surface and Volume Properties
Accessible surface: 452.846	Positive charged surface: 280.87	Negative charged surface: 171.976	Volume: 214
Hydrophobic surface: 334.384	Hydrophilic surface: 118.462

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.