MMsINC Database Search


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MMsINC code: MMs01453106

Type: Neutral
Formula: C₂₂H₁₇N₅O₃

SMILES:

O=C1NC=C(C=C1)C(=O)NNC(=O)c1cn(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17N5O3/c28-19-12-11-16(13-23-19)21(29)24-25-22(30)18-14-27(17-9-5-2-6-10-17)26-20(18)15-7-3-1-4-8-15/h1-14H,(H,23,28)(H,24,29)(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.389 kcal/mol

Physical Properties
Molecular Weight: 399.41 g/mol	logS: -5.47398	SlogP: 1.8702	Reactive groups: 0

Topological Properties
Globularity: 0.00847854	Sterimol/B1: 2.55392	Sterimol/B2: 2.77047	Sterimol/B3: 2.78169
Sterimol/B4: 12.0508	Sterimol/L: 19.4656

Surface and Volume Properties
Accessible surface: 677.13	Positive charged surface: 332.566	Negative charged surface: 344.563	Volume: 365.875
Hydrophobic surface: 486.02	Hydrophilic surface: 191.11

Pharmacophoric Properties
Hydrogen bond donors: 3	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.