MMsINC Database Search


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MMsINC code: MMs01478315

Type: Neutral
Formula: C₂₂H₁₅N₅O

SMILES:

O(c1ccc(-n2ccnc2)cc1)c1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C22H15N5O/c1-2-6-20-19(5-1)22(26-21(25-20)16-4-3-11-23-14-16)28-18-9-7-17(8-10-18)27-13-12-24-15-27/h1-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6674 kcal/mol

Physical Properties
Molecular Weight: 365.396 g/mol	logS: -5.978	SlogP: 4.6698	Reactive groups: 0

Topological Properties
Globularity: 0.0559986	Sterimol/B1: 2.49721	Sterimol/B2: 3.44609	Sterimol/B3: 3.66199
Sterimol/B4: 10.588	Sterimol/L: 17.3595

Surface and Volume Properties
Accessible surface: 623.776	Positive charged surface: 384.228	Negative charged surface: 228.477	Volume: 348.5
Hydrophobic surface: 540.613	Hydrophilic surface: 83.163

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.