MMsINC Database Search


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MMsINC code: MMs02389410

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

O=C1c2c(C(=O)c3c1cccc3)c(N)ccc2N(C(=O)C)C

InChI:

InChI=1/C17H14N2O3/c1-9(20)19(2)13-8-7-12(18)14-15(13)17(22)11-6-4-3-5-10(11)16(14)21/h3-8H,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.791 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -3.70934	SlogP: 2.0269	Reactive groups: 0

Topological Properties
Globularity: 0.0753435	Sterimol/B1: 2.88805	Sterimol/B2: 3.44481	Sterimol/B3: 4.48925
Sterimol/B4: 7.93801	Sterimol/L: 13.2084

Surface and Volume Properties
Accessible surface: 494.857	Positive charged surface: 304.754	Negative charged surface: 190.103	Volume: 271.25
Hydrophobic surface: 368.95	Hydrophilic surface: 125.907

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.