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MMsINC code: MMs01894937

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(c1cc(ccc1)\C=N\Nc1nc(cc(n1)C)C)c1ccccc1

InChI:

InChI=1/C19H18N4O/c1-14-11-15(2)22-19(21-14)23-20-13-16-7-6-10-18(12-16)24-17-8-4-3-5-9-17/h3-13H,1-2H3,(H,21,22,23)/b20-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1493 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.921	SlogP: 4.33174	Reactive groups: 0

Topological Properties
Globularity: 0.0352845	Sterimol/B1: 3.05798	Sterimol/B2: 3.14417	Sterimol/B3: 3.96386
Sterimol/B4: 6.86453	Sterimol/L: 18.9585

Surface and Volume Properties
Accessible surface: 620.549	Positive charged surface: 384.726	Negative charged surface: 235.823	Volume: 318.625
Hydrophobic surface: 541.803	Hydrophilic surface: 78.746

Pharmacophoric Properties
Hydrogen bond donors: 1	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.