MMsINC Database Search


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MMsINC code: MMs01516913

Type: Neutral
Formula: C₁₇H₁₆N₄O₃

SMILES:

O(C)c1ccc(cc1)C1(NC(=O)N(\N=C\c2ncccc2)C1=O)C

InChI:

InChI=1/C17H16N4O3/c1-17(12-6-8-14(24-2)9-7-12)15(22)21(16(23)20-17)19-11-13-5-3-4-10-18-13/h3-11H,1-2H3,(H,20,23)/b19-11+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.524 kcal/mol

Physical Properties
Molecular Weight: 324.34 g/mol	logS: -3.0819	SlogP: 2.2028	Reactive groups: 0

Topological Properties
Globularity: 0.0767744	Sterimol/B1: 2.31293	Sterimol/B2: 2.32055	Sterimol/B3: 5.38245
Sterimol/B4: 7.77029	Sterimol/L: 16.6648

Surface and Volume Properties
Accessible surface: 567.346	Positive charged surface: 359.393	Negative charged surface: 207.953	Volume: 299.875
Hydrophobic surface: 411.287	Hydrophilic surface: 156.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.