MMsINC Database Search


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MMsINC code: MMs00075666

Type: Tautomer
Formula: C₁₈H₁₇N₃

SMILES:

n1c2c(cccc2)c(N)c2CCN(c12)Cc1ccccc1

InChI:

InChI=1/C18H17N3/c19-17-14-8-4-5-9-16(14)20-18-15(17)10-11-21(18)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.108 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -3.88474	SlogP: 3.64607	Reactive groups: 0

Topological Properties
Globularity: 0.0718335	Sterimol/B1: 2.85484	Sterimol/B2: 3.55909	Sterimol/B3: 3.57905
Sterimol/B4: 7.49381	Sterimol/L: 12.867

Surface and Volume Properties
Accessible surface: 493.339	Positive charged surface: 317.332	Negative charged surface: 170.346	Volume: 277.875
Hydrophobic surface: 411.428	Hydrophilic surface: 81.911

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:

MMs00075665
ASINEX-ZINC00104249