MMsINC Database Search


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MMsINC code: MMs03244379

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(cc(N)cc2)cc2cc(N)ccc12

InChI:

InChI=1/C13H11N3/c14-10-1-3-12-8(6-10)5-9-7-11(15)2-4-13(9)16-12/h1-7H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0327 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.26186	SlogP: 2.5524	Reactive groups: 0

Topological Properties
Globularity: 1.26998e-07	Sterimol/B1: 2.0977	Sterimol/B2: 2.09822	Sterimol/B3: 3.24945
Sterimol/B4: 4.77349	Sterimol/L: 13.9055

Surface and Volume Properties
Accessible surface: 410.556	Positive charged surface: 248.108	Negative charged surface: 151.377	Volume: 204.875
Hydrophobic surface: 265.246	Hydrophilic surface: 145.31

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.