MMsINC Database Search


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MMsINC code: MMs00873728

Type: Neutral
Formula: C₂₀H₁₉N₅O₂

SMILES:

O(C)c1cc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)ccc1OC

InChI:

InChI=1/C20H19N5O2/c1-13-4-7-15(8-5-13)25-20-16(11-23-25)19(21-12-22-20)24-14-6-9-17(26-2)18(10-14)27-3/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)=125.61 kcal/mol

Physical Properties
Molecular Weight: 361.405 g/mol	logS: -5.55909	SlogP: 3.88472	Reactive groups: 0

Topological Properties
Globularity: 0.015459	Sterimol/B1: 2.62456	Sterimol/B2: 3.51252	Sterimol/B3: 4.00251
Sterimol/B4: 5.49081	Sterimol/L: 19.6372

Surface and Volume Properties
Accessible surface: 638.668	Positive charged surface: 462.771	Negative charged surface: 170.126	Volume: 343
Hydrophobic surface: 548.652	Hydrophilic surface: 90.016

Pharmacophoric Properties
Hydrogen bond donors: 1	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.