MMsINC Database Search


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MMsINC code: MMs00631114

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

OC1(c2c(N(CC(=O)N)C1=O)cccc2)CC(=O)c1ncccc1

InChI:

InChI=1/C17H15N3O4/c18-15(22)10-20-13-7-2-1-5-11(13)17(24,16(20)23)9-14(21)12-6-3-4-8-19-12/h1-8,24H,9-10H2,(H2,18,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2036 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -2.55535	SlogP: 0.6856	Reactive groups: 0

Topological Properties
Globularity: 0.124148	Sterimol/B1: 2.51778	Sterimol/B2: 3.50968	Sterimol/B3: 4.65697
Sterimol/B4: 8.89601	Sterimol/L: 14.4605

Surface and Volume Properties
Accessible surface: 547.178	Positive charged surface: 336.671	Negative charged surface: 210.507	Volume: 293.625
Hydrophobic surface: 355.294	Hydrophilic surface: 191.884

Pharmacophoric Properties
Hydrogen bond donors: 2	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.