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MMsINC code: MMs03418196

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O(C)c1c(OC)cc(N2Cc3c(c4c(nc(nc4N)N)nc3)C=C2)cc1OC

InChI:

InChI=1/C19H20N6O3/c1-26-13-6-11(7-14(27-2)16(13)28-3)25-5-4-12-10(9-25)8-22-18-15(12)17(20)23-19(21)24-18/h4-8H,9H2,1-3H3,(H4,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.327 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -4.70952	SlogP: 2.4723	Reactive groups: 0

Topological Properties
Globularity: 0.0730627	Sterimol/B1: 2.29763	Sterimol/B2: 3.54472	Sterimol/B3: 4.13966
Sterimol/B4: 9.51928	Sterimol/L: 17.712

Surface and Volume Properties
Accessible surface: 619.779	Positive charged surface: 495.895	Negative charged surface: 118.425	Volume: 344.75
Hydrophobic surface: 398.869	Hydrophilic surface: 220.91

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.