MMsINC Database Search


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MMsINC code: MMs00140206

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[nH+]1c2cc(N)ccc2n(Cc2ccccc2)c1C

InChI:

InChI=1/C15H15N3/c1-11-17-14-9-13(16)7-8-15(14)18(11)10-12-5-3-2-4-6-12/h2-9H,10,16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4913 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -3.15527	SlogP: 2.66072	Reactive groups: 0

Topological Properties
Globularity: 0.117667	Sterimol/B1: 2.43817	Sterimol/B2: 3.52996	Sterimol/B3: 3.76778
Sterimol/B4: 6.61373	Sterimol/L: 14.2528

Surface and Volume Properties
Accessible surface: 470.835	Positive charged surface: 310.535	Negative charged surface: 160.301	Volume: 248.125
Hydrophobic surface: 356.506	Hydrophilic surface: 114.329

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

MMs00140207
ASINEX-ZINC00577441