MMsINC Database Search


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MMsINC code: MMs03264169

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c2c(cc3c1cc(N)cc3)cccc2N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6298 kcal/mol

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

Topological Properties
Globularity: 9.45635e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0987	Sterimol/B3: 3.35712
Sterimol/B4: 5.4312	Sterimol/L: 12.9285

Surface and Volume Properties
Accessible surface: 411.086	Positive charged surface: 251.595	Negative charged surface: 148.42	Volume: 206.75
Hydrophobic surface: 271.779	Hydrophilic surface: 139.307

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.