MMsINC Database Search


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MMsINC code: MMs00455786

Type: Neutral
Formula: C₁₁H₁₄ClN₃O₂

SMILES:

Clc1cc(NC(=O)C(NC(=O)N)C)ccc1C

InChI:

InChI=1/C11H14ClN3O2/c1-6-3-4-8(5-9(6)12)15-10(16)7(2)14-11(13)17/h3-5,7H,1-2H3,(H,15,16)(H3,13,14,17)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7381 kcal/mol

Physical Properties
Molecular Weight: 255.705 g/mol	logS: -2.92872	SlogP: 1.64372	Reactive groups: 0

Topological Properties
Globularity: 0.0276529	Sterimol/B1: 2.79142	Sterimol/B2: 2.99682	Sterimol/B3: 3.08928
Sterimol/B4: 4.9996	Sterimol/L: 14.9875

Surface and Volume Properties
Accessible surface: 476.906	Positive charged surface: 268.326	Negative charged surface: 208.58	Volume: 229.125
Hydrophobic surface: 296.223	Hydrophilic surface: 180.683

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.