MMsINC Database Search


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MMsINC code: MMs00825358

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(C)c1ccccc1\C=N\Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C21H17N5O/c1-27-19-11-5-2-7-15(19)14-23-26-21-17-9-3-4-10-18(17)24-20(25-21)16-8-6-12-22-13-16/h2-14H,1H3,(H,24,25,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.578 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -5.54561	SlogP: 4.1464	Reactive groups: 0

Topological Properties
Globularity: 0.00268166	Sterimol/B1: 2.37222	Sterimol/B2: 2.37816	Sterimol/B3: 5.63918
Sterimol/B4: 8.18571	Sterimol/L: 16.1675

Surface and Volume Properties
Accessible surface: 598.323	Positive charged surface: 385.153	Negative charged surface: 201.517	Volume: 344.125
Hydrophobic surface: 506.79	Hydrophilic surface: 91.533

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.