MMsINC Database Search


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MMsINC code: MMs00504012

Type: Neutral
Formula: C₁₆H₁₃N₃

SMILES:

n1c(cc(nc1N)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H13N3/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.631 kcal/mol

Physical Properties
Molecular Weight: 247.301 g/mol	logS: -5.40072	SlogP: 3.3928	Reactive groups: 0

Topological Properties
Globularity: 4.42249e-07	Sterimol/B1: 2.09714	Sterimol/B2: 2.10329	Sterimol/B3: 3.28592
Sterimol/B4: 7.34562	Sterimol/L: 14.7188

Surface and Volume Properties
Accessible surface: 488.904	Positive charged surface: 261.834	Negative charged surface: 215.999	Volume: 248.375
Hydrophobic surface: 381.187	Hydrophilic surface: 107.717

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

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Ions/Tautomers related molecules: no related molecules available.