MMsINC Database Search


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MMsINC code: MMs02109153

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1cc2ncnc(NCCc3ccccc3)c2cc1

InChI:

InChI=1/C16H14ClN3/c17-13-6-7-14-15(10-13)19-11-20-16(14)18-9-8-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.788 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -4.8058	SlogP: 3.93777	Reactive groups: 0

Topological Properties
Globularity: 0.0505343	Sterimol/B1: 3.61721	Sterimol/B2: 3.61765	Sterimol/B3: 4.55649
Sterimol/B4: 4.88514	Sterimol/L: 17.6169

Surface and Volume Properties
Accessible surface: 533.347	Positive charged surface: 290.953	Negative charged surface: 236.439	Volume: 272.625
Hydrophobic surface: 446.895	Hydrophilic surface: 86.452

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.