MMsINC Database Search


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MMsINC code: MMs00775761

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

o1c2c(nc1N\C(=N/C(=O)c1ccccc1)\N)cc(cc2)C

InChI:

InChI=1/C16H14N4O2/c1-10-7-8-13-12(9-10)18-16(22-13)20-15(17)19-14(21)11-5-3-2-4-6-11/h2-9H,1H3,(H3,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.671 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -5.48983	SlogP: 2.70322	Reactive groups: 0

Topological Properties
Globularity: 0.00717219	Sterimol/B1: 2.52557	Sterimol/B2: 2.56103	Sterimol/B3: 4.38754
Sterimol/B4: 6.91978	Sterimol/L: 15.7589

Surface and Volume Properties
Accessible surface: 522.102	Positive charged surface: 314.673	Negative charged surface: 207.429	Volume: 274.25
Hydrophobic surface: 359.674	Hydrophilic surface: 162.428

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.