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MMsINC code: MMs01308745

Type: Neutral
Formula: C₁₈H₁₇N₄+

SMILES:

[nH+]1c2n(cc1C\N=C\c1c3c([nH]c1C)cccc3)C=CC=C2

InChI:

InChI=1/C18H16N4/c1-13-16(15-6-2-3-7-17(15)20-13)11-19-10-14-12-22-9-5-4-8-18(22)21-14/h2-9,11-12,20H,10H2,1H3/p+1/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0444 kcal/mol

Physical Properties
Molecular Weight: 289.362 g/mol	logS: -3.21632	SlogP: 3.47492	Reactive groups: 0

Topological Properties
Globularity: 0.00432704	Sterimol/B1: 2.36893	Sterimol/B2: 2.48448	Sterimol/B3: 2.51874
Sterimol/B4: 6.48069	Sterimol/L: 18.5256

Surface and Volume Properties
Accessible surface: 559.549	Positive charged surface: 378.513	Negative charged surface: 175.105	Volume: 295.25
Hydrophobic surface: 438.733	Hydrophilic surface: 120.816

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs01308746
ENAMINE-ZINC03214177