MMsINC Database Search


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MMsINC code: MMs01874546

Type: Neutral
Formula: C₁₉H₂₀N₄O₃

SMILES:

Oc1c(\C=N\C=2C(=O)N(N(C)C=2C)c2ccccc2)c(cnc1C)CO

InChI:

InChI=1/C19H20N4O3/c1-12-18(25)16(14(11-24)9-20-12)10-21-17-13(2)22(3)23(19(17)26)15-7-5-4-6-8-15/h4-10,24-25H,11H2,1-3H3/b21-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.013 kcal/mol

Physical Properties
Molecular Weight: 352.394 g/mol	logS: -2.40651	SlogP: 2.39832	Reactive groups: 0

Topological Properties
Globularity: 0.0262283	Sterimol/B1: 3.01144	Sterimol/B2: 3.05655	Sterimol/B3: 3.63689
Sterimol/B4: 8.06929	Sterimol/L: 17.0396

Surface and Volume Properties
Accessible surface: 603.744	Positive charged surface: 417.026	Negative charged surface: 186.717	Volume: 338.375
Hydrophobic surface: 475.906	Hydrophilic surface: 127.838

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.