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MMsINC code: MMs02297186

Type: Ionized
Formula: C₁₅H₁₁N₄O₅-

SMILES:

O=C([O-])c1ccc(NC(=O)N\N=C\c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H12N4O5/c20-14(21)11-3-5-12(6-4-11)17-15(22)18-16-9-10-1-7-13(8-2-10)19(23)24/h1-9H,(H,20,21)(H2,17,18,22)/p-1/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4374 kcal/mol

Physical Properties
Molecular Weight: 327.276 g/mol	logS: -4.45541	SlogP: 1.1139	Reactive groups: 0

Topological Properties
Globularity: 1.89561e-07	Sterimol/B1: 2.09869	Sterimol/B2: 2.09901	Sterimol/B3: 3.80466
Sterimol/B4: 6.28213	Sterimol/L: 19.0829

Surface and Volume Properties
Accessible surface: 551.61	Positive charged surface: 237.705	Negative charged surface: 313.905	Volume: 284.25
Hydrophobic surface: 284.139	Hydrophilic surface: 267.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02297185
NCID-ZINC01659598