MMsINC Database Search


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MMsINC code: MMs01742538

Type: Neutral
Formula: C₁₉H₁₉N₄+

SMILES:

[nH+]1c2c(n(C(C)C)c1\N=C\c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C19H18N4/c1-13(2)23-18-10-6-5-9-17(18)22-19(23)21-12-14-11-20-16-8-4-3-7-15(14)16/h3-13,20H,1-2H3/p+1/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.8534 kcal/mol

Physical Properties
Molecular Weight: 303.389 g/mol	logS: -5.145	SlogP: 4.3637	Reactive groups: 0

Topological Properties
Globularity: 0.044711	Sterimol/B1: 2.31937	Sterimol/B2: 2.53583	Sterimol/B3: 4.80539
Sterimol/B4: 7.69543	Sterimol/L: 16.2603

Surface and Volume Properties
Accessible surface: 554.545	Positive charged surface: 338.597	Negative charged surface: 210.245	Volume: 312.5
Hydrophobic surface: 421.191	Hydrophilic surface: 133.354

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

MMs01742539
IBS-ZINC00506705