MMsINC Database Search


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MMsINC code: MMs02610616

Type: Neutral
Formula: C₂₁H₁₇N₅O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)-c2cccnc2)-c2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.653 kcal/mol

Physical Properties
Molecular Weight: 355.401 g/mol	logS: -4.80306	SlogP: 4.3528	Reactive groups: 0

Topological Properties
Globularity: 0.0198936	Sterimol/B1: 2.52762	Sterimol/B2: 3.59904	Sterimol/B3: 5.16516
Sterimol/B4: 7.48196	Sterimol/L: 18.2285

Surface and Volume Properties
Accessible surface: 617.784	Positive charged surface: 419.566	Negative charged surface: 191.991	Volume: 342.75
Hydrophobic surface: 523.564	Hydrophilic surface: 94.22

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.