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MMsINC code: MMs02346373

Type: Ionized
Formula: C₁₄H₁₄N₃O₄-

SMILES:

O=C(NNC(=O)CCC(=O)[O-])Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C14H15N3O4/c18-12(5-6-14(20)21)16-17-13(19)7-9-8-15-11-4-2-1-3-10(9)11/h1-4,8,15H,5-7H2,(H,16,18)(H,17,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9477 kcal/mol

Physical Properties
Molecular Weight: 288.283 g/mol	logS: -2.187	SlogP: -0.61213	Reactive groups: 0

Topological Properties
Globularity: 0.0553638	Sterimol/B1: 2.80989	Sterimol/B2: 2.85928	Sterimol/B3: 4.03348
Sterimol/B4: 7.18433	Sterimol/L: 15.7309

Surface and Volume Properties
Accessible surface: 521.051	Positive charged surface: 285.132	Negative charged surface: 231.318	Volume: 263
Hydrophobic surface: 280.78	Hydrophilic surface: 240.271

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs02346372
NCID-ZINC01721740