MMsINC Database Search


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MMsINC code: MMs03238625

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

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

InChI:

InChI=1/C15H15N3/c1-2-18-14-8-12(16)5-3-10(14)7-11-4-6-13(17)9-15(11)18/h3-9H,2H2,1H3,(H3,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7208 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.45869	SlogP: 2.7312	Reactive groups: 0

Topological Properties
Globularity: 0.0312866	Sterimol/B1: 2.04414	Sterimol/B2: 2.56544	Sterimol/B3: 3.40669
Sterimol/B4: 7.51604	Sterimol/L: 13.8345

Surface and Volume Properties
Accessible surface: 452.806	Positive charged surface: 296.556	Negative charged surface: 145.894	Volume: 242.125
Hydrophobic surface: 291.342	Hydrophilic surface: 161.464

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.