MMsINC Database Search


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MMsINC code: MMs02583153

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

Oc1ccc(cc1)\C=N/Nc1nc2c(nc1C)cccc2

InChI:

InChI=1/C16H14N4O/c1-11-16(19-15-5-3-2-4-14(15)18-11)20-17-10-12-6-8-13(21)9-7-12/h2-10,21H,1H3,(H,19,20)/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.303 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -2.56881	SlogP: 3.08982	Reactive groups: 0

Topological Properties
Globularity: 0.0288486	Sterimol/B1: 2.45278	Sterimol/B2: 2.56721	Sterimol/B3: 3.75251
Sterimol/B4: 6.94998	Sterimol/L: 16.153

Surface and Volume Properties
Accessible surface: 517.48	Positive charged surface: 310.502	Negative charged surface: 206.978	Volume: 266.875
Hydrophobic surface: 380.407	Hydrophilic surface: 137.073

Pharmacophoric Properties
Hydrogen bond donors: 2	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.