MMsINC Database Search


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MMsINC code: MMs00354510

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

Oc1ccc(cc1)/C(=N/Nc1nc(nc(c1)-c1ccccc1)C)/C

InChI:

InChI=1/C19H18N4O/c1-13(15-8-10-17(24)11-9-15)22-23-19-12-18(20-14(2)21-19)16-6-4-3-5-7-16/h3-12,24H,1-2H3,(H,20,21,23)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7065 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.55271	SlogP: 3.99372	Reactive groups: 0

Topological Properties
Globularity: 0.00420558	Sterimol/B1: 1.9748	Sterimol/B2: 2.4981	Sterimol/B3: 2.50913
Sterimol/B4: 8.16634	Sterimol/L: 19.2378

Surface and Volume Properties
Accessible surface: 602.738	Positive charged surface: 350.608	Negative charged surface: 246.538	Volume: 317.25
Hydrophobic surface: 489.485	Hydrophilic surface: 113.253

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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.