MMsINC Database Search


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MMsINC code: MMs00254348

Type: Neutral
Formula: C₂₀H₁₇N₅O₂

SMILES:

O(CC(=O)Nc1cccnc1)c1ccc(cc1-n1nc2c(n1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.864 kcal/mol

Physical Properties
Molecular Weight: 359.389 g/mol	logS: -4.13712	SlogP: 3.14142	Reactive groups: 0

Topological Properties
Globularity: 0.0123064	Sterimol/B1: 2.67176	Sterimol/B2: 2.75431	Sterimol/B3: 2.78471
Sterimol/B4: 10.8277	Sterimol/L: 16.9164

Surface and Volume Properties
Accessible surface: 630.454	Positive charged surface: 395.725	Negative charged surface: 234.729	Volume: 338.875
Hydrophobic surface: 537.38	Hydrophilic surface: 93.074

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.