MMsINC Database Search


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MMsINC code: MMs03500684

Type: Neutral
Formula: C₂₂H₁₇N₅O

SMILES:

Oc1n(c2c(cccc2)c1N=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/h1-13,28H,14H2,(H,23,24)/b26-25+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8807 kcal/mol

Physical Properties
Molecular Weight: 367.412 g/mol	logS: -6.20024	SlogP: 5.9533	Reactive groups: 0

Topological Properties
Globularity: 0.0466859	Sterimol/B1: 2.29892	Sterimol/B2: 3.02113	Sterimol/B3: 5.45161
Sterimol/B4: 9.33221	Sterimol/L: 17.9363

Surface and Volume Properties
Accessible surface: 637.709	Positive charged surface: 348.542	Negative charged surface: 283.274	Volume: 350.875
Hydrophobic surface: 539.023	Hydrophilic surface: 98.686

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.