MMsINC Database Search


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MMsINC code: MMs02070272

Type: Neutral
Formula: C₁₉H₁₆N₆O₄

SMILES:

O(C)c1cc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2ccncc2)ccc1OC

InChI:

InChI=1/C19H16N6O4/c1-28-12-4-3-11(9-13(12)29-2)25-18-15(23-19(25)27)14(16(20)26)22-17(24-18)10-5-7-21-8-6-10/h3-9H,1-2H3,(H2,20,26)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.798 kcal/mol

Physical Properties
Molecular Weight: 392.375 g/mol	logS: -4.47186	SlogP: 2.3383	Reactive groups: 0

Topological Properties
Globularity: 0.00481131	Sterimol/B1: 2.37375	Sterimol/B2: 2.38644	Sterimol/B3: 3.10061
Sterimol/B4: 9.36488	Sterimol/L: 15.7327

Surface and Volume Properties
Accessible surface: 622.871	Positive charged surface: 448.081	Negative charged surface: 169.369	Volume: 343.625
Hydrophobic surface: 395.228	Hydrophilic surface: 227.643

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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.