MMsINC Database Search


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MMsINC code: MMs00135953

Type: Neutral
Formula: C₁₂H₁₀N₄O₂

SMILES:

o1nc(nc1C)-c1cc(ccc1)-c1nc(on1)C

InChI:

InChI=1/C12H10N4O2/c1-7-13-11(15-17-7)9-4-3-5-10(6-9)12-14-8(2)18-16-12/h3-6H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6468 kcal/mol

Physical Properties
Molecular Weight: 242.238 g/mol	logS: -5.30352	SlogP: 2.40344	Reactive groups: 0

Topological Properties
Globularity: 0.00687002	Sterimol/B1: 2.5121	Sterimol/B2: 2.5127	Sterimol/B3: 2.93698
Sterimol/B4: 5.77693	Sterimol/L: 16.0667

Surface and Volume Properties
Accessible surface: 468.84	Positive charged surface: 250.315	Negative charged surface: 218.525	Volume: 222.625
Hydrophobic surface: 354.235	Hydrophilic surface: 114.605

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.