MMsINC Database Search


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MMsINC code: MMs02849831

Type: Neutral
Formula: C₁₇H₁₆N₄O₄

SMILES:

o1nc(cc1C)C(=O)N(NC(=O)c1noc(c1)C)Cc1ccccc1

InChI:

InChI=1/C17H16N4O4/c1-11-8-14(19-24-11)16(22)18-21(10-13-6-4-3-5-7-13)17(23)15-9-12(2)25-20-15/h3-9H,10H2,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.791 kcal/mol

Physical Properties
Molecular Weight: 340.339 g/mol	logS: -3.47063	SlogP: 2.53324	Reactive groups: 0

Topological Properties
Globularity: 0.103005	Sterimol/B1: 3.12083	Sterimol/B2: 3.12271	Sterimol/B3: 4.19444
Sterimol/B4: 9.87291	Sterimol/L: 15.7192

Surface and Volume Properties
Accessible surface: 595.678	Positive charged surface: 312.171	Negative charged surface: 283.506	Volume: 310.75
Hydrophobic surface: 494.311	Hydrophilic surface: 101.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.