MMsINC Database Search


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MMsINC code: MMs03902047

Type: Neutral
Formula: C₂₂H₂₃N₅O₃

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=N\Nc1ncnc2c1n(c1c2cc(cc1)C)C

InChI:

InChI=1/C22H23N5O3/c1-13-6-8-16-15(10-13)18-19(27(16)2)22(24-12-23-18)26-25-11-14-7-9-17(28-3)21(30-5)20(14)29-4/h6-12H,1-5H3,(H,23,24,26)/b25-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.762 kcal/mol

Physical Properties
Molecular Weight: 405.458 g/mol	logS: -4.84548	SlogP: 4.26092	Reactive groups: 0

Topological Properties
Globularity: 0.015039	Sterimol/B1: 3.08924	Sterimol/B2: 3.36611	Sterimol/B3: 4.33872
Sterimol/B4: 5.46571	Sterimol/L: 21.6291

Surface and Volume Properties
Accessible surface: 692.964	Positive charged surface: 530.398	Negative charged surface: 157.013	Volume: 388.25
Hydrophobic surface: 590.633	Hydrophilic surface: 102.331

Pharmacophoric Properties
Hydrogen bond donors: 1	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.