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MMsINC code: MMs00353810

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

O(C)c1cc(OC)ccc1\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H16N6O2/c1-25-12-8-7-11(15(9-12)26-2)10-19-23-18-21-17-16(22-24-18)13-5-3-4-6-14(13)20-17/h3-10H,1-2H3,(H2,20,21,23,24)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.127 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -5.47497	SlogP: 2.9693	Reactive groups: 0

Topological Properties
Globularity: 0.00271681	Sterimol/B1: 2.37468	Sterimol/B2: 2.37544	Sterimol/B3: 3.99472
Sterimol/B4: 4.79196	Sterimol/L: 20.9053

Surface and Volume Properties
Accessible surface: 606.956	Positive charged surface: 419.298	Negative charged surface: 181.846	Volume: 322.25
Hydrophobic surface: 461.65	Hydrophilic surface: 145.306

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.