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MMsINC code: MMs00075936

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O(C)c1cc2c(nc(nc2C)Nc2nc3c(cn2)C(=O)CCC3)cc1

InChI:

InChI=1/C18H17N5O2/c1-10-12-8-11(25-2)6-7-15(12)22-18(20-10)23-17-19-9-13-14(21-17)4-3-5-16(13)24/h6-9H,3-5H2,1-2H3,(H,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2184 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -4.95024	SlogP: 2.99939	Reactive groups: 0

Topological Properties
Globularity: 0.0109788	Sterimol/B1: 2.35948	Sterimol/B2: 2.85542	Sterimol/B3: 3.01576
Sterimol/B4: 8.15112	Sterimol/L: 17.8357

Surface and Volume Properties
Accessible surface: 576.237	Positive charged surface: 415.314	Negative charged surface: 155.613	Volume: 307.875
Hydrophobic surface: 440.505	Hydrophilic surface: 135.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.