MMsINC Database Search


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MMsINC code: MMs03209935

Type: Neutral
Formula: C₁₆H₁₆N₃+

SMILES:

[n+]1(c2cc(N)ccc2cc2c1cc(N)cc2)CC=C

InChI:

InChI=1/C16H15N3/c1-2-7-19-15-9-13(17)5-3-11(15)8-12-4-6-14(18)10-16(12)19/h2-6,8-10H,1,7H2,(H3,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6264 kcal/mol

Physical Properties
Molecular Weight: 250.325 g/mol	logS: -3.62771	SlogP: 2.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0416946	Sterimol/B1: 2.097	Sterimol/B2: 2.41295	Sterimol/B3: 3.59029
Sterimol/B4: 8.45677	Sterimol/L: 13.8078

Surface and Volume Properties
Accessible surface: 473.655	Positive charged surface: 295.235	Negative charged surface: 167.176	Volume: 255.75
Hydrophobic surface: 288.978	Hydrophilic surface: 184.677

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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.