MMsINC Database Search


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MMsINC code: MMs02374738

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9631 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -4.68577	SlogP: 1.69297	Reactive groups: 0

Topological Properties
Globularity: 0.0257082	Sterimol/B1: 2.62294	Sterimol/B2: 2.69974	Sterimol/B3: 3.09036
Sterimol/B4: 7.23872	Sterimol/L: 15.6685

Surface and Volume Properties
Accessible surface: 489.363	Positive charged surface: 236.506	Negative charged surface: 247.037	Volume: 261.625
Hydrophobic surface: 310.352	Hydrophilic surface: 179.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02374737
NCID-ZINC01864410