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MMsINC code: MMs00416892

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(C)c1ccc(cc1)CNc1ncnc2n(nnc12)Cc1ccccc1

InChI:

InChI=1/C19H18N6O/c1-26-16-9-7-14(8-10-16)11-20-18-17-19(22-13-21-18)25(24-23-17)12-15-5-3-2-4-6-15/h2-10,13H,11-12H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1301 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -4.41193	SlogP: 3.4231	Reactive groups: 0

Topological Properties
Globularity: 0.0629143	Sterimol/B1: 3.41425	Sterimol/B2: 3.58103	Sterimol/B3: 4.54462
Sterimol/B4: 6.58414	Sterimol/L: 19.3389

Surface and Volume Properties
Accessible surface: 633.13	Positive charged surface: 416.937	Negative charged surface: 216.193	Volume: 332.875
Hydrophobic surface: 488.879	Hydrophilic surface: 144.251

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.