MMsINC Database Search


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MMsINC code: MMs00004396

Type: Tautomer
Formula: C₁₄H₁₃N₃

SMILES:

n1c2c(n(Cc3ccccc3)c1N)cccc2

InChI:

InChI=1/C14H13N3/c15-14-16-12-8-4-5-9-13(12)17(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0494 kcal/mol

Physical Properties
Molecular Weight: 223.279 g/mol	logS: -3.78911	SlogP: 2.9332	Reactive groups: 0

Topological Properties
Globularity: 0.125444	Sterimol/B1: 2.15314	Sterimol/B2: 3.32379	Sterimol/B3: 4.66047
Sterimol/B4: 6.60215	Sterimol/L: 12.331

Surface and Volume Properties
Accessible surface: 435.772	Positive charged surface: 251.81	Negative charged surface: 183.962	Volume: 225.875
Hydrophobic surface: 337.372	Hydrophilic surface: 98.4

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:

MMs00004395
ACROSORGANICS-ZINC00132982