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MMsINC code: MMs03253474

Type: Neutral
Formula: C₁₈H₁₇N₇O₃

SMILES:

O=C(Nc1nc2nc(nc(NC(=O)C)c2nc1-c1ccccc1)NC(=O)C)C

InChI:

InChI=1/C18H17N7O3/c1-9(26)19-15-13(12-7-5-4-6-8-12)22-14-16(20-10(2)27)24-18(21-11(3)28)25-17(14)23-15/h4-8H,1-3H3,(H3,19,20,21,23,24,25,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1212 kcal/mol

Physical Properties
Molecular Weight: 379.38 g/mol	logS: -5.07179	SlogP: 1.962	Reactive groups: 0

Topological Properties
Globularity: 0.0247845	Sterimol/B1: 1.969	Sterimol/B2: 2.77373	Sterimol/B3: 3.06588
Sterimol/B4: 11.7638	Sterimol/L: 16.2004

Surface and Volume Properties
Accessible surface: 640.461	Positive charged surface: 401.594	Negative charged surface: 235.795	Volume: 341.5
Hydrophobic surface: 426.414	Hydrophilic surface: 214.047

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.