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MMsINC code: MMs00816059

Type: Ionized
Formula: C₁₆H₁₁N₄O₃-

SMILES:

O=C(N\N=C\c1c2c([nH]c1)c(ccc2)C(=O)[O-])c1cccnc1

InChI:

InChI=1/C16H12N4O3/c21-15(10-3-2-6-17-7-10)20-19-9-11-8-18-14-12(11)4-1-5-13(14)16(22)23/h1-9,18H,(H,20,21)(H,22,23)/p-1/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1649 kcal/mol

Physical Properties
Molecular Weight: 307.289 g/mol	logS: -2.79976	SlogP: 0.6903	Reactive groups: 0

Topological Properties
Globularity: 0.00859858	Sterimol/B1: 2.54756	Sterimol/B2: 2.57118	Sterimol/B3: 2.82533
Sterimol/B4: 7.0682	Sterimol/L: 18.4759

Surface and Volume Properties
Accessible surface: 536.596	Positive charged surface: 292.734	Negative charged surface: 238.492	Volume: 276
Hydrophobic surface: 323.015	Hydrophilic surface: 213.581

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs00816058
CHEMBRIDGE-ZINC04964469