MMsINC Database Search


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MMsINC code: MMs00275136

Type: Ionized
Formula: C₉H₇N₂O₄-

SMILES:

O=C1C=C(N2C(=C1)C(=O)NCC2)C(=O)[O-]

InChI:

InChI=1/C9H8N2O4/c12-5-3-6-8(13)10-1-2-11(6)7(4-5)9(14)15/h3-4H,1-2H2,(H,10,13)(H,14,15)/p-1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.677 kcal/mol

Physical Properties
Molecular Weight: 207.165 g/mol	logS: -1.68906	SlogP: -2.4814	Reactive groups: 1

Topological Properties
Globularity: 0.0655997	Sterimol/B1: 2.52548	Sterimol/B2: 2.80779	Sterimol/B3: 3.02669
Sterimol/B4: 6.66161	Sterimol/L: 9.8928

Surface and Volume Properties
Accessible surface: 363.986	Positive charged surface: 190.847	Negative charged surface: 173.139	Volume: 169.75
Hydrophobic surface: 155.157	Hydrophilic surface: 208.829

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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Parent related molecule:

MMs00275135
ASINEX-ZINC02573091