MMsINC Database Search


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MMsINC code: MMs01634971

Type: Neutral
Formula: C₂₂H₁₇N₅O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\Nc1[nH]c2c(n1)cccc2)Cc1ccccc1

InChI:

InChI=1/C22H17N5O/c28-21-20(25-26-22-23-17-11-5-6-12-18(17)24-22)16-10-4-7-13-19(16)27(21)14-15-8-2-1-3-9-15/h1-13H,14H2,(H2,23,24,26)/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.965 kcal/mol

Physical Properties
Molecular Weight: 367.412 g/mol	logS: -6.33999	SlogP: 4.1923	Reactive groups: 0

Topological Properties
Globularity: 0.0470198	Sterimol/B1: 2.31953	Sterimol/B2: 3.29372	Sterimol/B3: 5.60812
Sterimol/B4: 8.27254	Sterimol/L: 18.1363

Surface and Volume Properties
Accessible surface: 626.853	Positive charged surface: 347.494	Negative charged surface: 279.359	Volume: 347
Hydrophobic surface: 495.638	Hydrophilic surface: 131.215

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.