MMsINC Database Search


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MMsINC code: MMs03496979

Type: Neutral
Formula: C₁₇H₁₅ClN₄

SMILES:

Clc1ccccc1N\N=C(/C)\c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C17H15ClN4/c1-13(20-21-17-5-3-2-4-16(17)18)14-6-8-15(9-7-14)22-11-10-19-12-22/h2-12,21H,1H3/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.865 kcal/mol

Physical Properties
Molecular Weight: 310.788 g/mol	logS: -4.36945	SlogP: 4.3618	Reactive groups: 0

Topological Properties
Globularity: 0.0298119	Sterimol/B1: 1.969	Sterimol/B2: 2.60847	Sterimol/B3: 3.13769
Sterimol/B4: 8.68065	Sterimol/L: 16.6264

Surface and Volume Properties
Accessible surface: 544.805	Positive charged surface: 302.533	Negative charged surface: 242.271	Volume: 295.375
Hydrophobic surface: 491.514	Hydrophilic surface: 53.291

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.