MMsINC Database Search


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MMsINC code: MMs02583144

Type: Neutral
Formula: C₁₂H₁₀N₆O₂

SMILES:

Oc1cc(O)ccc1\C=N\Nc1ncnc2[nH]cnc12

InChI:

InChI=1/C12H10N6O2/c19-8-2-1-7(9(20)3-8)4-17-18-12-10-11(14-5-13-10)15-6-16-12/h1-6,19-20H,(H2,13,14,15,16,18)/b17-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1033 kcal/mol

Physical Properties
Molecular Weight: 270.252 g/mol	logS: -2.68133	SlogP: 1.2101	Reactive groups: 0

Topological Properties
Globularity: 0.00304363	Sterimol/B1: 2.12016	Sterimol/B2: 2.21416	Sterimol/B3: 3.01746
Sterimol/B4: 5.90813	Sterimol/L: 16.1588

Surface and Volume Properties
Accessible surface: 483.033	Positive charged surface: 356.56	Negative charged surface: 126.473	Volume: 235.375
Hydrophobic surface: 242.15	Hydrophilic surface: 240.883

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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.