MMsINC Database Search


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MMsINC code: MMs00360933

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(C)c1cc(ccc1O)\C=N\N(C)c1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C20H20N4O3/c1-13-10-19(23-20(22-13)15-6-4-5-7-16(15)25)24(2)21-12-14-8-9-17(26)18(11-14)27-3/h4-12,25-26H,1-3H3/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.81 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.62214	SlogP: 3.34212	Reactive groups: 0

Topological Properties
Globularity: 0.00550913	Sterimol/B1: 1.969	Sterimol/B2: 2.28457	Sterimol/B3: 2.53136
Sterimol/B4: 8.81837	Sterimol/L: 19.1873

Surface and Volume Properties
Accessible surface: 653.798	Positive charged surface: 447.11	Negative charged surface: 201.096	Volume: 349
Hydrophobic surface: 516.306	Hydrophilic surface: 137.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.