MMsINC Database Search


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MMsINC code: MMs00370766

Type: Neutral
Formula: C₁₆H₁₇N₅O₂

SMILES:

O(Cc1ccccc1)c1c(cccc1OC)CNc1[nH]nnn1

InChI:

InChI=1/C16H17N5O2/c1-22-14-9-5-8-13(10-17-16-18-20-21-19-16)15(14)23-11-12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.121 kcal/mol

Physical Properties
Molecular Weight: 311.345 g/mol	logS: -3.37022	SlogP: 2.9322	Reactive groups: 0

Topological Properties
Globularity: 0.0590563	Sterimol/B1: 3.01762	Sterimol/B2: 3.3605	Sterimol/B3: 3.75012
Sterimol/B4: 8.53189	Sterimol/L: 12.6438

Surface and Volume Properties
Accessible surface: 544.1	Positive charged surface: 309.616	Negative charged surface: 201.517	Volume: 294.75
Hydrophobic surface: 425.989	Hydrophilic surface: 118.111

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00370767
ASINEX-ZINC04785428