MMsINC Database Search


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MMsINC code: MMs01103531

Type: Neutral
Formula: C₁₇H₁₅N₃O₄

SMILES:

O1C(c2c(cccc2)C1=O)C(NC(=O)c1ccccc1)C(=O)NN

InChI:

InChI=1/C17H15N3O4/c18-20-16(22)13(19-15(21)10-6-2-1-3-7-10)14-11-8-4-5-9-12(11)17(23)24-14/h1-9,13-14H,18H2,(H,19,21)(H,20,22)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.938 kcal/mol

Physical Properties
Molecular Weight: 325.324 g/mol	logS: -4.08797	SlogP: 0.7821	Reactive groups: 0

Topological Properties
Globularity: 0.206547	Sterimol/B1: 4.42464	Sterimol/B2: 4.62584	Sterimol/B3: 5.23469
Sterimol/B4: 7.1894	Sterimol/L: 13.421

Surface and Volume Properties
Accessible surface: 548.115	Positive charged surface: 289.028	Negative charged surface: 259.087	Volume: 291.625
Hydrophobic surface: 344.877	Hydrophilic surface: 203.238

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.