MMsINC Database Search


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MMsINC code: MMs01738801

Type: Neutral
Formula: C₁₇H₁₇N₄+

SMILES:

[nH+]1c(cn(\N=C(\C)/c2ccccc2)c1N)-c1ccccc1

InChI:

InChI=1/C17H16N4/c1-13(14-8-4-2-5-9-14)20-21-12-16(19-17(21)18)15-10-6-3-7-11-15/h2-12H,1H3,(H2,18,19)/p+1/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7158 kcal/mol

Physical Properties
Molecular Weight: 277.351 g/mol	logS: -4.88982	SlogP: 2.8237	Reactive groups: 0

Topological Properties
Globularity: 0.0388956	Sterimol/B1: 2.19387	Sterimol/B2: 3.93028	Sterimol/B3: 4.57429
Sterimol/B4: 5.94569	Sterimol/L: 17.2197

Surface and Volume Properties
Accessible surface: 537.243	Positive charged surface: 332.594	Negative charged surface: 204.649	Volume: 284.875
Hydrophobic surface: 427.23	Hydrophilic surface: 110.013

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

MMs01738802
IBS-ZINC00492920