MMsINC Database Search


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MMsINC code: MMs03264652

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(cc(N)cc2)c(N)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6142 kcal/mol

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

Topological Properties
Globularity: 1.12468e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09906	Sterimol/B3: 3.86895
Sterimol/B4: 5.05066	Sterimol/L: 13.0591

Surface and Volume Properties
Accessible surface: 406.072	Positive charged surface: 235.25	Negative charged surface: 159.751	Volume: 208.25
Hydrophobic surface: 275.86	Hydrophilic surface: 130.212

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.