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MMsINC code: MMs03696833

Type: Neutral
Formula: C₁₉H₁₇N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C19H17N5O/c1-13-12-17(21-18(25)14-8-4-3-5-9-14)24(22-13)19-20-15-10-6-7-11-16(15)23(19)2/h3-12H,1-2H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3851 kcal/mol

Physical Properties
Molecular Weight: 331.379 g/mol	logS: -5.04888	SlogP: 3.67892	Reactive groups: 0

Topological Properties
Globularity: 0.00609256	Sterimol/B1: 1.969	Sterimol/B2: 2.10624	Sterimol/B3: 2.51225
Sterimol/B4: 11.6742	Sterimol/L: 15.4005

Surface and Volume Properties
Accessible surface: 584.215	Positive charged surface: 340.594	Negative charged surface: 243.62	Volume: 317.875
Hydrophobic surface: 534.651	Hydrophilic surface: 49.564

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.