MMsINC Database Search


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MMsINC code: MMs03547979

Type: Neutral
Formula: C₁₂H₉N₃O₂

SMILES:

O=C(\N=C(\O)/c1ncccc1)c1ncccc1

InChI:

InChI=1/C12H9N3O2/c16-11(9-5-1-3-7-13-9)15-12(17)10-6-2-4-8-14-10/h1-8H,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6134 kcal/mol

Physical Properties
Molecular Weight: 227.223 g/mol	logS: -1.39382	SlogP: 1.6216	Reactive groups: 0

Topological Properties
Globularity: 0.0377758	Sterimol/B1: 2.25223	Sterimol/B2: 2.92604	Sterimol/B3: 3.50524
Sterimol/B4: 5.35086	Sterimol/L: 14.4583

Surface and Volume Properties
Accessible surface: 442.908	Positive charged surface: 268.969	Negative charged surface: 173.939	Volume: 207.125
Hydrophobic surface: 324.7	Hydrophilic surface: 118.208

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.