MMsINC Database Search


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MMsINC code: MMs01061099

Type: Neutral
Formula: C₁₈H₁₅N₃O₅

SMILES:

O1c2c(C=C(C(=O)Nc3ccc(cc3)C(=O)N)C1=O)c(cnc2C)CO

InChI:

InChI=1/C18H15N3O5/c1-9-15-13(11(8-22)7-20-9)6-14(18(25)26-15)17(24)21-12-4-2-10(3-5-12)16(19)23/h2-7,22H,8H2,1H3,(H2,19,23)(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4624 kcal/mol

Physical Properties
Molecular Weight: 353.334 g/mol	logS: -3.85541	SlogP: 1.18872	Reactive groups: 0

Topological Properties
Globularity: 0.0113615	Sterimol/B1: 2.05078	Sterimol/B2: 2.48569	Sterimol/B3: 2.86687
Sterimol/B4: 8.5942	Sterimol/L: 17.5195

Surface and Volume Properties
Accessible surface: 584.059	Positive charged surface: 362.079	Negative charged surface: 221.98	Volume: 308.625
Hydrophobic surface: 329.053	Hydrophilic surface: 255.006

Pharmacophoric Properties
Hydrogen bond donors: 3	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.