MMsINC Database Search


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MMsINC code: MMs03164698

Type: Neutral
Formula: C₁₁H₁₀ClN₃

SMILES:

Clc1nc(NCC=C)c2c(n1)cccc2

InChI:

InChI=1/C11H10ClN3/c1-2-7-13-10-8-5-3-4-6-9(8)14-11(12)15-10/h2-6H,1,7H2,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6333 kcal/mol

Physical Properties
Molecular Weight: 219.675 g/mol	logS: -4.0744	SlogP: 2.8811	Reactive groups: 1

Topological Properties
Globularity: 0.0253204	Sterimol/B1: 2.25807	Sterimol/B2: 3.16242	Sterimol/B3: 3.89632
Sterimol/B4: 7.02301	Sterimol/L: 13.0543

Surface and Volume Properties
Accessible surface: 430.438	Positive charged surface: 208.823	Negative charged surface: 216.992	Volume: 206
Hydrophobic surface: 317.132	Hydrophilic surface: 113.306

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.