MMsINC Database Search


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MMsINC code: MMs00822361

Type: Neutral
Formula: C₁₈H₁₄N₆O₂

SMILES:

O1c2cc(ccc2OC1)\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1

InChI:

InChI=1/C18H14N6O2/c1-10-2-4-13-12(6-10)16-17(20-13)21-18(24-22-16)23-19-8-11-3-5-14-15(7-11)26-9-25-14/h2-8H,9H2,1H3,(H2,20,21,23,24)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.578 kcal/mol

Physical Properties
Molecular Weight: 346.35 g/mol	logS: -5.80323	SlogP: 2.98922	Reactive groups: 0

Topological Properties
Globularity: 0.00293423	Sterimol/B1: 2.25866	Sterimol/B2: 2.27608	Sterimol/B3: 2.79314
Sterimol/B4: 6.80345	Sterimol/L: 20.8254

Surface and Volume Properties
Accessible surface: 607.807	Positive charged surface: 375.664	Negative charged surface: 226.514	Volume: 311.125
Hydrophobic surface: 407.018	Hydrophilic surface: 200.789

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.