MMsINC Database Search


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MMsINC code: MMs02049705

Type: Neutral
Formula: C₁₅H₁₅ClN₆

SMILES:

Clc1ccc(Nc2nc(nc3n(ncc23)C)NCC=C)cc1

InChI:

InChI=1/C15H15ClN6/c1-3-8-17-15-20-13(12-9-18-22(2)14(12)21-15)19-11-6-4-10(16)5-7-11/h3-7,9H,1,8H2,2H3,(H2,17,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5889 kcal/mol

Physical Properties
Molecular Weight: 314.78 g/mol	logS: -4.78927	SlogP: 3.7174	Reactive groups: 0

Topological Properties
Globularity: 0.0484773	Sterimol/B1: 3.03339	Sterimol/B2: 3.10099	Sterimol/B3: 5.56296
Sterimol/B4: 6.70184	Sterimol/L: 15.6944

Surface and Volume Properties
Accessible surface: 556.471	Positive charged surface: 340.961	Negative charged surface: 209.57	Volume: 293.375
Hydrophobic surface: 416.379	Hydrophilic surface: 140.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.