MMsINC Database Search


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MMsINC code: MMs01225242

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1cccnc1)CC

InChI:

InChI=1/C16H14N4O2/c1-2-20-13-8-4-3-7-12(13)14(16(20)22)18-19-15(21)11-6-5-9-17-10-11/h3-10H,2H2,1H3,(H,19,21)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7286 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.15096	SlogP: 1.5822	Reactive groups: 0

Topological Properties
Globularity: 0.0152989	Sterimol/B1: 2.0633	Sterimol/B2: 2.45975	Sterimol/B3: 3.42778
Sterimol/B4: 8.25367	Sterimol/L: 16.2427

Surface and Volume Properties
Accessible surface: 537.78	Positive charged surface: 337.368	Negative charged surface: 200.413	Volume: 275.625
Hydrophobic surface: 403.084	Hydrophilic surface: 134.696

Pharmacophoric Properties
Hydrogen bond donors: 1	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.