MMsINC Database Search


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MMsINC code: MMs00065227

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1n(Cc2ccccc2)c(N)cc1-c1ccccc1

InChI:

InChI=1/C16H15N3/c17-16-11-15(14-9-5-2-6-10-14)18-19(16)12-13-7-3-1-4-8-13/h1-11H,12,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0171 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.91015	SlogP: 3.447	Reactive groups: 0

Topological Properties
Globularity: 0.0833696	Sterimol/B1: 2.21295	Sterimol/B2: 3.31384	Sterimol/B3: 5.20067
Sterimol/B4: 6.57781	Sterimol/L: 14.4488

Surface and Volume Properties
Accessible surface: 493.713	Positive charged surface: 282.419	Negative charged surface: 211.294	Volume: 257.375
Hydrophobic surface: 422.075	Hydrophilic surface: 71.638

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

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Ions/Tautomers related molecules: no related molecules available.