MMsINC Database Search


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MMsINC code: MMs00416131

Type: Neutral
Formula: C₂₀H₂₀N₆O

SMILES:

Oc1ccc(cc1)CCNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C20H20N6O/c1-14-22-19(21-12-11-15-7-9-17(27)10-8-15)18-20(23-14)26(25-24-18)13-16-5-3-2-4-6-16/h2-10,27H,11-13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.772 kcal/mol

Physical Properties
Molecular Weight: 360.421 g/mol	logS: -4.05336	SlogP: 3.20459	Reactive groups: 0

Topological Properties
Globularity: 0.0722095	Sterimol/B1: 1.99925	Sterimol/B2: 3.26921	Sterimol/B3: 5.06243
Sterimol/B4: 7.35012	Sterimol/L: 19.4975

Surface and Volume Properties
Accessible surface: 653.929	Positive charged surface: 414.436	Negative charged surface: 239.492	Volume: 347.125
Hydrophobic surface: 496.222	Hydrophilic surface: 157.707

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.