MMsINC Database Search


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MMsINC code: MMs02198282

Type: Neutral
Formula: C₁₉H₁₅N₃O₄

SMILES:

O(C(=O)c1ccc(nc1)C(Oc1ccc(nc1)C)=O)c1ccc(nc1)C

InChI:

InChI=1/C19H15N3O4/c1-12-3-6-15(10-20-12)25-18(23)14-5-8-17(22-9-14)19(24)26-16-7-4-13(2)21-11-16/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.335 kcal/mol

Physical Properties
Molecular Weight: 349.346 g/mol	logS: -2.61828	SlogP: 2.92684	Reactive groups: 0

Topological Properties
Globularity: 0.025793	Sterimol/B1: 2.53599	Sterimol/B2: 3.49602	Sterimol/B3: 3.80636
Sterimol/B4: 4.74861	Sterimol/L: 22.0829

Surface and Volume Properties
Accessible surface: 635.589	Positive charged surface: 407.29	Negative charged surface: 228.299	Volume: 322.625
Hydrophobic surface: 524.337	Hydrophilic surface: 111.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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.