MMsINC Database Search


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MMsINC code: MMs01754553

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)ccc1

InChI:

InChI=1/C20H19N5O/c1-13-7-8-18(14(2)9-13)25-20-17(11-23-25)19(21-12-22-20)24-15-5-4-6-16(10-15)26-3/h4-12H,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.21 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.66918	SlogP: 4.18454	Reactive groups: 0

Topological Properties
Globularity: 0.0396519	Sterimol/B1: 3.03235	Sterimol/B2: 3.0805	Sterimol/B3: 4.11746
Sterimol/B4: 6.25331	Sterimol/L: 18.6811

Surface and Volume Properties
Accessible surface: 616.812	Positive charged surface: 419.758	Negative charged surface: 192.254	Volume: 336
Hydrophobic surface: 540.716	Hydrophilic surface: 76.096

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.