MMsINC Database Search


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MMsINC code: MMs00110753

Type: Neutral
Formula: C₁₇H₁₂N₂O₅

SMILES:

O=C1C(C(=O)c2ccccc2)C(NC1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H12N2O5/c20-15(11-4-2-1-3-5-11)13-14(18-17(22)16(13)21)10-6-8-12(9-7-10)19(23)24/h1-9,13-14H,(H,18,22)/t13-,14+/m1/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9257 kcal/mol

Physical Properties
Molecular Weight: 324.292 g/mol	logS: -4.65716	SlogP: 1.9294	Reactive groups: 0

Topological Properties
Globularity: 0.143301	Sterimol/B1: 3.28176	Sterimol/B2: 3.30694	Sterimol/B3: 4.35711
Sterimol/B4: 7.84442	Sterimol/L: 14.7797

Surface and Volume Properties
Accessible surface: 533.961	Positive charged surface: 222.531	Negative charged surface: 311.43	Volume: 280.125
Hydrophobic surface: 316.488	Hydrophilic surface: 217.473

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

MMs00110754
ASINEX-ZINC00291318