MMsINC Database Search


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MMsINC code: MMs00522247

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(CC(=O)Nc1ncccc1)c1ccc(cc1-n1nc2c(n1)cccc2)C

InChI:

InChI=1/C20H17N5O2/c1-14-9-10-18(27-13-20(26)22-19-8-4-5-11-21-19)17(12-14)25-23-15-6-2-3-7-16(15)24-25/h2-12H,13H2,1H3,(H,21,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.655 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -4.44838	SlogP: 3.14142	Reactive groups: 0

Topological Properties
Globularity: 0.00474788	Sterimol/B1: 2.2371	Sterimol/B2: 2.51275	Sterimol/B3: 2.6786
Sterimol/B4: 10.9261	Sterimol/L: 16.8685

Surface and Volume Properties
Accessible surface: 632.136	Positive charged surface: 385.24	Negative charged surface: 246.896	Volume: 336.875
Hydrophobic surface: 536.765	Hydrophilic surface: 95.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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.