MMsINC Database Search


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MMsINC code: MMs00362628

Type: Neutral
Formula: C₁₉H₁₈N₄O₂

SMILES:

O(CC)c1cc(O)c(cc1)\C=N\Nc1ncc(cn1)-c1ccccc1

InChI:

InChI=1/C19H18N4O2/c1-2-25-17-9-8-15(18(24)10-17)13-22-23-19-20-11-16(12-21-19)14-6-4-3-5-7-14/h3-13,24H,2H2,1H3,(H,20,21,23)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.915 kcal/mol

Physical Properties
Molecular Weight: 334.379 g/mol	logS: -4.95353	SlogP: 3.6939	Reactive groups: 0

Topological Properties
Globularity: 0.00282131	Sterimol/B1: 2.38054	Sterimol/B2: 2.39107	Sterimol/B3: 3.27634
Sterimol/B4: 6.02883	Sterimol/L: 21.7461

Surface and Volume Properties
Accessible surface: 620.296	Positive charged surface: 408.126	Negative charged surface: 200.804	Volume: 324.25
Hydrophobic surface: 477.57	Hydrophilic surface: 142.726

Pharmacophoric Properties
Hydrogen bond donors: 2	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.