MMsINC Database Search


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MMsINC code: MMs01538284

Type: Neutral
Formula: C₁₅H₁₅ClN₆

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3[nH]ncc23)ccc1

InChI:

InChI=1/C15H15ClN6/c16-11-2-1-3-12(8-11)21-4-6-22(7-5-21)15-13-9-19-20-14(13)17-10-18-15/h1-3,8-10H,4-7H2,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.399 kcal/mol

Physical Properties
Molecular Weight: 314.78 g/mol	logS: -4.17851	SlogP: 2.3329	Reactive groups: 0

Topological Properties
Globularity: 0.0468115	Sterimol/B1: 2.36239	Sterimol/B2: 2.90628	Sterimol/B3: 4.36865
Sterimol/B4: 5.58088	Sterimol/L: 15.9261

Surface and Volume Properties
Accessible surface: 519.781	Positive charged surface: 335.366	Negative charged surface: 180.136	Volume: 282
Hydrophobic surface: 375.861	Hydrophilic surface: 143.92

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.