MMsINC Database Search


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MMsINC code: MMs02320996

Type: Neutral
Formula: C₁₉H₁₄N₄O₂

SMILES:

Oc1c(c2nc3cccnc3nc2cc1Nc1ccccc1)C(=O)C

InChI:

InChI=1/C19H14N4O2/c1-11(24)16-17-14(23-19-13(22-17)8-5-9-20-19)10-15(18(16)25)21-12-6-3-2-4-7-12/h2-10,21,25H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.762 kcal/mol

Physical Properties
Molecular Weight: 330.347 g/mol	logS: -4.52168	SlogP: 3.8298	Reactive groups: 0

Topological Properties
Globularity: 0.0438986	Sterimol/B1: 2.36283	Sterimol/B2: 2.3675	Sterimol/B3: 4.0554
Sterimol/B4: 9.87172	Sterimol/L: 15.3764

Surface and Volume Properties
Accessible surface: 570.417	Positive charged surface: 339.921	Negative charged surface: 230.496	Volume: 306.625
Hydrophobic surface: 418.251	Hydrophilic surface: 152.166

Pharmacophoric Properties
Hydrogen bond donors: 2	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.