MMsINC Database Search


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MMsINC code: MMs00630106

Type: Tautomer
Formula: C₁₅H₁₈N₆

SMILES:

n1cnc2n(ncc2c1NCCN(C)C)-c1ccccc1

InChI:

InChI=1/C15H18N6/c1-20(2)9-8-16-14-13-10-19-21(15(13)18-11-17-14)12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0186 kcal/mol

Physical Properties
Molecular Weight: 282.351 g/mol	logS: -3.05844	SlogP: 1.789	Reactive groups: 0

Topological Properties
Globularity: 0.0244056	Sterimol/B1: 2.48987	Sterimol/B2: 3.47454	Sterimol/B3: 3.90959
Sterimol/B4: 5.42742	Sterimol/L: 18.496

Surface and Volume Properties
Accessible surface: 553.155	Positive charged surface: 420.963	Negative charged surface: 125.951	Volume: 280.75
Hydrophobic surface: 466.972	Hydrophilic surface: 86.183

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00630105
CHEMBRIDGE-ZINC00487759