MMsINC Database Search


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MMsINC code: MMs01605427

Type: Neutral
Formula: C₁₇H₁₁N₂O₃-

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C17H12N2O3/c20-16-13-3-1-2-4-14(13)18-15(19-16)10-7-11-5-8-12(9-6-11)17(21)22/h1-10H,(H,21,22)(H,18,19,20)/p-1/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4886 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -4.69502	SlogP: 1.5369	Reactive groups: 0

Topological Properties
Globularity: 0.0313688	Sterimol/B1: 3.11621	Sterimol/B2: 3.14972	Sterimol/B3: 3.52476
Sterimol/B4: 5.1302	Sterimol/L: 17.8605

Surface and Volume Properties
Accessible surface: 528.862	Positive charged surface: 261.663	Negative charged surface: 267.198	Volume: 272.25
Hydrophobic surface: 350.983	Hydrophilic surface: 177.879

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

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Ions/Tautomers related molecules

MMs01605428
ENAMINE-ZINC05266735