MMsINC Database Search


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MMsINC code: MMs02058037

Type: Neutral
Formula: C₁₉H₁₆N₆O₄

SMILES:

O(C)c1cc(N2c3nc(nc(c3NC2=O)C(=O)N)-c2cccnc2)ccc1OC

InChI:

InChI=1/C19H16N6O4/c1-28-12-6-5-11(8-13(12)29-2)25-18-15(23-19(25)27)14(16(20)26)22-17(24-18)10-4-3-7-21-9-10/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)=114.334 kcal/mol

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

Topological Properties
Globularity: 0.0047074	Sterimol/B1: 2.37388	Sterimol/B2: 2.38768	Sterimol/B3: 3.0111
Sterimol/B4: 9.61792	Sterimol/L: 15.9007

Surface and Volume Properties
Accessible surface: 618.528	Positive charged surface: 443.116	Negative charged surface: 169.718	Volume: 343.375
Hydrophobic surface: 392.194	Hydrophilic surface: 226.334

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.