MMsINC Database Search


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MMsINC code: MMs03233476

Type: Neutral
Formula: C₁₇H₁₆N₃O+

SMILES:

O(Cc1[nH]c2[n+](c1)c1c(n2C)cccc1)c1ccccc1

InChI:

InChI=1/C17H15N3O/c1-19-15-9-5-6-10-16(15)20-11-13(18-17(19)20)12-21-14-7-3-2-4-8-14/h2-11H,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7893 kcal/mol

Physical Properties
Molecular Weight: 278.335 g/mol	logS: -4.33229	SlogP: 3.4497	Reactive groups: 0

Topological Properties
Globularity: 0.00477757	Sterimol/B1: 2.19729	Sterimol/B2: 2.37393	Sterimol/B3: 2.51338
Sterimol/B4: 7.7527	Sterimol/L: 17.2343

Surface and Volume Properties
Accessible surface: 532.808	Positive charged surface: 368.986	Negative charged surface: 163.823	Volume: 277
Hydrophobic surface: 436.367	Hydrophilic surface: 96.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

MMs03233477
PUBCHEM-ZINC05286068