MMsINC Database Search


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MMsINC code: MMs00122402

Type: Tautomer
Formula: C₁₅H₁₅N₃

SMILES:

n1c2c(n(CCc3ccccc3)c1N)cccc2

InChI:

InChI=1/C15H15N3/c16-15-17-13-8-4-5-9-14(13)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.056 kcal/mol

Physical Properties
Molecular Weight: 237.306 g/mol	logS: -3.85058	SlogP: 3.12757	Reactive groups: 0

Topological Properties
Globularity: 0.0245272	Sterimol/B1: 2.57856	Sterimol/B2: 2.90887	Sterimol/B3: 3.90541
Sterimol/B4: 6.12075	Sterimol/L: 14.6821

Surface and Volume Properties
Accessible surface: 468.568	Positive charged surface: 272.431	Negative charged surface: 196.138	Volume: 242.5
Hydrophobic surface: 378.362	Hydrophilic surface: 90.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00122401
ASINEX-ZINC00350159