MMsINC Database Search


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MMsINC code: MMs02365946

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

O(c1ccc(OC)cc1)c1ncnc2nc[nH]c12

InChI:

InChI=1/C12H10N4O2/c1-17-8-2-4-9(5-3-8)18-12-10-11(14-6-13-10)15-7-16-12/h2-7H,1H3,(H,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9494 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -3.61629	SlogP: 2.1538	Reactive groups: 0

Topological Properties
Globularity: 0.0686661	Sterimol/B1: 2.47096	Sterimol/B2: 3.42565	Sterimol/B3: 4.16917
Sterimol/B4: 4.69101	Sterimol/L: 15.3479

Surface and Volume Properties
Accessible surface: 453.379	Positive charged surface: 331.301	Negative charged surface: 122.078	Volume: 218.375
Hydrophobic surface: 323.985	Hydrophilic surface: 129.394

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.