MMsINC Database Search


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MMsINC code: MMs01690074

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O=C(Nc1n[nH]c(c1)C)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C19H15N5O/c1-12-10-18(24-23-12)22-19(25)14-11-17(16-8-4-5-9-20-16)21-15-7-3-2-6-13(14)15/h2-11H,1H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1841 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.10994	SlogP: 3.58062	Reactive groups: 0

Topological Properties
Globularity: 0.00280535	Sterimol/B1: 2.08309	Sterimol/B2: 2.48726	Sterimol/B3: 5.25585
Sterimol/B4: 7.69281	Sterimol/L: 17.1497

Surface and Volume Properties
Accessible surface: 580.724	Positive charged surface: 351.535	Negative charged surface: 223.897	Volume: 309.5
Hydrophobic surface: 436.52	Hydrophilic surface: 144.204

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.