MMsINC Database Search


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MMsINC code: MMs02948808

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1ccc(NCc2nc3n(c2)C=CC=C3)cc1

InChI:

InChI=1/C14H12ClN3/c15-11-4-6-12(7-5-11)16-9-13-10-18-8-2-1-3-14(18)17-13/h1-8,10,16H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9343 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -3.06729	SlogP: 3.9125	Reactive groups: 0

Topological Properties
Globularity: 0.0590586	Sterimol/B1: 2.85236	Sterimol/B2: 3.07011	Sterimol/B3: 3.97582
Sterimol/B4: 4.02426	Sterimol/L: 16.9534

Surface and Volume Properties
Accessible surface: 491.327	Positive charged surface: 242.397	Negative charged surface: 248.93	Volume: 241.625
Hydrophobic surface: 436.457	Hydrophilic surface: 54.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.