MMsINC Database Search


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MMsINC code: MMs02828601

Type: Neutral
Formula: C₁₉H₁₇N₃O₄

SMILES:

O(Cc1ccccc1)c1ccc(nc1)\C=C\1/NC(=O)CN(C(=O)C)C/1=O

InChI:

InChI=1/C19H17N3O4/c1-13(23)22-11-18(24)21-17(19(22)25)9-15-7-8-16(10-20-15)26-12-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,21,24)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.933 kcal/mol

Physical Properties
Molecular Weight: 351.362 g/mol	logS: -3.42553	SlogP: 1.7728	Reactive groups: 0

Topological Properties
Globularity: 0.0441	Sterimol/B1: 2.56501	Sterimol/B2: 2.93004	Sterimol/B3: 4.05855
Sterimol/B4: 7.48785	Sterimol/L: 18.6091

Surface and Volume Properties
Accessible surface: 607.896	Positive charged surface: 366.447	Negative charged surface: 241.449	Volume: 322.375
Hydrophobic surface: 456.244	Hydrophilic surface: 151.652

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.