MMsINC Database Search


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MMsINC code: MMs02374737

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

O=C1Nc2c(-c3[nH]c4c(cc(cc4)C(O)=O)c3C1)cccc2

InChI:

InChI=1/C17H12N2O3/c20-15-8-12-11-7-9(17(21)22)5-6-14(11)19-16(12)10-3-1-2-4-13(10)18-15/h1-7,19H,8H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8934 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -4.42532	SlogP: 3.02767	Reactive groups: 0

Topological Properties
Globularity: 0.0332371	Sterimol/B1: 2.4862	Sterimol/B2: 2.83453	Sterimol/B3: 3.46956
Sterimol/B4: 6.84898	Sterimol/L: 15.9364

Surface and Volume Properties
Accessible surface: 491.219	Positive charged surface: 267.011	Negative charged surface: 219.245	Volume: 262.375
Hydrophobic surface: 307.098	Hydrophilic surface: 184.121

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02374738
NCID-ZINC01864410