MMsINC Database Search


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MMsINC code: MMs02143617

Type: Neutral
Formula: C₁₁H₁₀ClN₃

SMILES:

Clc1cc(N)c(Nc2ccncc2)cc1

InChI:

InChI=1/C11H10ClN3/c12-8-1-2-11(10(13)7-8)15-9-3-5-14-6-4-9/h1-7H,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1751 kcal/mol

Physical Properties
Molecular Weight: 219.675 g/mol	logS: -2.20223	SlogP: 3.0608	Reactive groups: 0

Topological Properties
Globularity: 0.0546978	Sterimol/B1: 2.19343	Sterimol/B2: 2.53542	Sterimol/B3: 3.36274
Sterimol/B4: 6.00293	Sterimol/L: 12.7768

Surface and Volume Properties
Accessible surface: 412.733	Positive charged surface: 241.053	Negative charged surface: 171.68	Volume: 199.625
Hydrophobic surface: 331.548	Hydrophilic surface: 81.185

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.