MMsINC Database Search


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MMsINC code: MMs00354505

Type: Neutral
Formula: C₁₉H₁₈N₄O

SMILES:

O(C)c1ccc(cc1)\C=N\Nc1nc(nc(c1)-c1ccccc1)C

InChI:

InChI=1/C19H18N4O/c1-14-21-18(16-6-4-3-5-7-16)12-19(22-14)23-20-13-15-8-10-17(24-2)11-9-15/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)=86.2341 kcal/mol

Physical Properties
Molecular Weight: 318.38 g/mol	logS: -4.65888	SlogP: 3.90662	Reactive groups: 0

Topological Properties
Globularity: 0.00290364	Sterimol/B1: 2.05895	Sterimol/B2: 2.37509	Sterimol/B3: 2.51206
Sterimol/B4: 8.15049	Sterimol/L: 20.4438

Surface and Volume Properties
Accessible surface: 616.075	Positive charged surface: 394.818	Negative charged surface: 215.665	Volume: 321
Hydrophobic surface: 523.398	Hydrophilic surface: 92.677

Pharmacophoric Properties
Hydrogen bond donors: 1	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.