MMsINC Database Search


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MMsINC code: MMs02119424

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

O(N\C=C\C(=O)Nc1ccccc1)C(=O)Nc1ccccc1

InChI:

InChI=1/C16H15N3O3/c20-15(18-13-7-3-1-4-8-13)11-12-17-22-16(21)19-14-9-5-2-6-10-14/h1-12,17H,(H,18,20)(H,19,21)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4291 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -3.63008	SlogP: 2.8921	Reactive groups: 0

Topological Properties
Globularity: 0.00552633	Sterimol/B1: 2.48898	Sterimol/B2: 2.51983	Sterimol/B3: 3.40556
Sterimol/B4: 4.46527	Sterimol/L: 20.6386

Surface and Volume Properties
Accessible surface: 568.906	Positive charged surface: 311.382	Negative charged surface: 257.524	Volume: 279.375
Hydrophobic surface: 449.041	Hydrophilic surface: 119.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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

MMs02119425
KEYORGANICS-ZINC04051530