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MMsINC code: MMs02904083

Type: Neutral
Formula: C₁₂H₉N₃O₃

SMILES:

OC(=O)\C=C\C(=O)Nc1cc2nccnc2cc1

InChI:

InChI=1/C12H9N3O3/c16-11(3-4-12(17)18)15-8-1-2-9-10(7-8)14-6-5-13-9/h1-7H,(H,15,16)(H,17,18)/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5538 kcal/mol

Physical Properties
Molecular Weight: 243.222 g/mol	logS: -1.38783	SlogP: 1.2091	Reactive groups: 0

Topological Properties
Globularity: 0.010599	Sterimol/B1: 2.097	Sterimol/B2: 2.89563	Sterimol/B3: 3.04347
Sterimol/B4: 4.785	Sterimol/L: 16.6857

Surface and Volume Properties
Accessible surface: 452.596	Positive charged surface: 277.318	Negative charged surface: 175.278	Volume: 215.5
Hydrophobic surface: 261.64	Hydrophilic surface: 190.956

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02904084
PUBCHEM-ZINC02581762