MMsINC Database Search


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MMsINC code: MMs01402203

Type: Neutral
Formula: C₁₉H₁₇N₅O₅

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCOC(=O)C1=CC(=O)Nc2c1cccc2)C

InChI:

InChI=1/C19H17N5O5/c1-22-16-15(17(26)23(2)19(22)28)24(10-20-16)7-8-29-18(27)12-9-14(25)21-13-6-4-3-5-11(12)13/h3-6,9-10H,7-8H2,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5362 kcal/mol

Physical Properties
Molecular Weight: 395.375 g/mol	logS: -3.73074	SlogP: 1.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0908839	Sterimol/B1: 3.04516	Sterimol/B2: 3.75326	Sterimol/B3: 5.29294
Sterimol/B4: 5.41878	Sterimol/L: 17.8196

Surface and Volume Properties
Accessible surface: 632.509	Positive charged surface: 422.336	Negative charged surface: 210.173	Volume: 344.875
Hydrophobic surface: 431.69	Hydrophilic surface: 200.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.