MMsINC Database Search


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MMsINC code: MMs02696691

Type: Neutral
Formula: C₁₄H₁₂ClN₃

SMILES:

Clc1cc(Nc2nc3c(n2C)cccc3)ccc1

InChI:

InChI=1/C14H12ClN3/c1-18-13-8-3-2-7-12(13)17-14(18)16-11-6-4-5-10(15)9-11/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6722 kcal/mol

Physical Properties
Molecular Weight: 257.724 g/mol	logS: -4.65494	SlogP: 4.3295	Reactive groups: 0

Topological Properties
Globularity: 0.0270516	Sterimol/B1: 2.04125	Sterimol/B2: 2.94362	Sterimol/B3: 2.94458
Sterimol/B4: 7.90706	Sterimol/L: 13.9704

Surface and Volume Properties
Accessible surface: 472.112	Positive charged surface: 256.543	Negative charged surface: 215.569	Volume: 240.75
Hydrophobic surface: 438.999	Hydrophilic surface: 33.113

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.