MMsINC Database Search


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MMsINC code: MMs02408514

Type: Neutral
Formula: C₁₂H₉N₇O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)\C=N/Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C12H9N7O2/c20-19(21)9-3-1-8(2-4-9)5-17-18-12-10-11(14-6-13-10)15-7-16-12/h1-7H,(H2,13,14,15,16,18)/b17-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.997 kcal/mol

Physical Properties
Molecular Weight: 283.251 g/mol	logS: -4.19546	SlogP: 1.7071	Reactive groups: 0

Topological Properties
Globularity: 0.0311954	Sterimol/B1: 2.26946	Sterimol/B2: 3.36344	Sterimol/B3: 4.79421
Sterimol/B4: 5.06134	Sterimol/L: 14.172

Surface and Volume Properties
Accessible surface: 482.034	Positive charged surface: 295.499	Negative charged surface: 186.535	Volume: 238.5
Hydrophobic surface: 241.693	Hydrophilic surface: 240.341

Pharmacophoric Properties
Hydrogen bond donors: 4	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.