MMsINC Database Search


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MMsINC code: MMs03120308

Type: Neutral
Formula: C₉H₁₀ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)NCC=C

InChI:

InChI=1/C9H10ClN3O/c1-2-5-11-9(14)13-8-4-3-7(10)6-12-8/h2-4,6H,1,5H2,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.21533 kcal/mol

Physical Properties
Molecular Weight: 211.652 g/mol	logS: -1.71183	SlogP: 2.0425	Reactive groups: 0

Topological Properties
Globularity: 0.017313	Sterimol/B1: 2.22258	Sterimol/B2: 3.16314	Sterimol/B3: 3.87478
Sterimol/B4: 3.91133	Sterimol/L: 15.6209

Surface and Volume Properties
Accessible surface: 429.677	Positive charged surface: 244.617	Negative charged surface: 185.06	Volume: 193.5
Hydrophobic surface: 283.918	Hydrophilic surface: 145.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.