MMsINC Database Search


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MMsINC code: MMs03589756

Type: Neutral
Formula: C₁₉H₁₉N₄O+

SMILES:

O=C1CN(C(N)=C1c1[n+](c2c([nH]1)cccc2)C)c1cc(ccc1)C

InChI:

InChI=1/C19H18N4O/c1-12-6-5-7-13(10-12)23-11-16(24)17(18(23)20)19-21-14-8-3-4-9-15(14)22(19)2/h3-10H,11H2,1-2H3,(H2,20,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7362 kcal/mol

Physical Properties
Molecular Weight: 319.388 g/mol	logS: -4.48372	SlogP: 2.37662	Reactive groups: 1

Topological Properties
Globularity: 0.078237	Sterimol/B1: 2.90797	Sterimol/B2: 3.48995	Sterimol/B3: 5.51723
Sterimol/B4: 5.55476	Sterimol/L: 17.5769

Surface and Volume Properties
Accessible surface: 570.227	Positive charged surface: 380.237	Negative charged surface: 189.99	Volume: 312.25
Hydrophobic surface: 428.721	Hydrophilic surface: 141.506

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: no related molecules available.