MMsINC Database Search


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MMsINC code: MMs00611431

Type: Tautomer
Formula: C₁₅H₁₃N₃

SMILES:

n1c(cc2c(c(ccc2)C)c1N)-c1ncccc1

InChI:

InChI=1/C15H13N3/c1-10-5-4-6-11-9-13(18-15(16)14(10)11)12-7-2-3-8-17-12/h2-9H,1H3,(H2,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9759 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.61652	SlogP: 3.18742	Reactive groups: 0

Topological Properties
Globularity: 0.00644744	Sterimol/B1: 2.113	Sterimol/B2: 2.5043	Sterimol/B3: 3.06242
Sterimol/B4: 6.25003	Sterimol/L: 14.1861

Surface and Volume Properties
Accessible surface: 455.182	Positive charged surface: 281.4	Negative charged surface: 162.971	Volume: 233.625
Hydrophobic surface: 375.671	Hydrophilic surface: 79.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00611430
CHEMBRIDGE-ZINC00378276