MMsINC Database Search


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MMsINC code: MMs02220100

Type: Neutral
Formula: C₁₄H₁₀ClN₃

SMILES:

Clc1nc(Nc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C14H10ClN3/c15-14-17-12-9-5-4-8-11(12)13(18-14)16-10-6-2-1-3-7-10/h1-9H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4367 kcal/mol

Physical Properties
Molecular Weight: 255.708 g/mol	logS: -5.40203	SlogP: 4.0268	Reactive groups: 1

Topological Properties
Globularity: 0.0224596	Sterimol/B1: 2.61914	Sterimol/B2: 2.92704	Sterimol/B3: 4.15285
Sterimol/B4: 5.97532	Sterimol/L: 14.1949

Surface and Volume Properties
Accessible surface: 454.31	Positive charged surface: 211.755	Negative charged surface: 238.1	Volume: 233.875
Hydrophobic surface: 402.731	Hydrophilic surface: 51.579

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.