MMsINC Database Search


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MMsINC code: MMs00076413

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1cnc2c(cccc2)c1NC(C)c1ccccc1

InChI:

InChI=1/C16H15N3/c1-12(13-7-3-2-4-8-13)19-16-14-9-5-6-10-15(14)17-11-18-16/h2-12H,1H3,(H,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.681 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -4.33725	SlogP: 3.8984	Reactive groups: 0

Topological Properties
Globularity: 0.0730189	Sterimol/B1: 2.22527	Sterimol/B2: 3.47352	Sterimol/B3: 4.8901
Sterimol/B4: 6.38316	Sterimol/L: 14.2542

Surface and Volume Properties
Accessible surface: 495.825	Positive charged surface: 293.378	Negative charged surface: 196.479	Volume: 255.625
Hydrophobic surface: 406.241	Hydrophilic surface: 89.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.