MMsINC Database Search


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MMsINC code: MMs00137876

Type: Neutral
Formula: C₂₀H₁₉N₅O

SMILES:

O(C)c1ccc(Nc2ncnc3n(ncc23)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C20H19N5O/c1-14-3-5-15(6-4-14)12-25-20-18(11-23-25)19(21-13-22-20)24-16-7-9-17(26-2)10-8-16/h3-11,13H,12H2,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5439 kcal/mol

Physical Properties
Molecular Weight: 345.406 g/mol	logS: -5.45275	SlogP: 4.20162	Reactive groups: 0

Topological Properties
Globularity: 0.0585194	Sterimol/B1: 2.42296	Sterimol/B2: 2.53285	Sterimol/B3: 5.52775
Sterimol/B4: 7.17649	Sterimol/L: 18.6951

Surface and Volume Properties
Accessible surface: 624.907	Positive charged surface: 437.741	Negative charged surface: 181.178	Volume: 337.625
Hydrophobic surface: 530.108	Hydrophilic surface: 94.799

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.