MMsINC Database Search


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MMsINC code: MMs00000383

Type: Neutral
Formula: C₁₅H₁₆N₃+

SMILES:

[NH3+]CCc1c2c([nH]c1-c1cccnc1)cccc2

InChI:

InChI=1/C15H15N3/c16-8-7-13-12-5-1-2-6-14(12)18-15(13)11-4-3-9-17-10-11/h1-6,9-10,18H,7-8,16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3685 kcal/mol

Physical Properties
Molecular Weight: 238.314 g/mol	logS: -2.51382	SlogP: 2.01427	Reactive groups: 0

Topological Properties
Globularity: 0.105216	Sterimol/B1: 3.32857	Sterimol/B2: 3.84372	Sterimol/B3: 4.67947
Sterimol/B4: 5.45569	Sterimol/L: 13.7072

Surface and Volume Properties
Accessible surface: 476.889	Positive charged surface: 342.158	Negative charged surface: 129.875	Volume: 246.625
Hydrophobic surface: 356.851	Hydrophilic surface: 120.038

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

MMs00000384
ACDBLOCKS-ZINC01683339