MMsINC Database Search


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MMsINC code: MMs00860927

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(C(=O)c1ccc(Nc2ncnc3n(ncc23)-c2ccccc2)cc1)CC

InChI:

InChI=1/C20H17N5O2/c1-2-27-20(26)14-8-10-15(11-9-14)24-18-17-12-23-25(19(17)22-13-21-18)16-6-4-3-5-7-16/h3-13H,2H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.399 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -5.69335	SlogP: 3.7358	Reactive groups: 0

Topological Properties
Globularity: 0.0218899	Sterimol/B1: 2.25197	Sterimol/B2: 2.54973	Sterimol/B3: 3.79616
Sterimol/B4: 7.10421	Sterimol/L: 20.7389

Surface and Volume Properties
Accessible surface: 640.083	Positive charged surface: 408.72	Negative charged surface: 225.666	Volume: 339.875
Hydrophobic surface: 505.079	Hydrophilic surface: 135.004

Pharmacophoric Properties
Hydrogen bond donors: 1	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.