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MMsINC code: MMs00512275

Type: Neutral
Formula: C₂₁H₁₉N₇O

SMILES:

O=C1Nc2cc(Nc3nc4c(nc3-n3nc(cc3C)C)cc(cc4)C)ccc2N1

InChI:

InChI=1/C21H19N7O/c1-11-4-6-15-17(8-11)24-20(28-13(3)9-12(2)27-28)19(23-15)22-14-5-7-16-18(10-14)26-21(29)25-16/h4-10H,1-3H3,(H,22,23)(H2,25,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.623 kcal/mol

Physical Properties
Molecular Weight: 385.431 g/mol	logS: -4.4032	SlogP: 4.44176	Reactive groups: 0

Topological Properties
Globularity: 0.0263349	Sterimol/B1: 2.52515	Sterimol/B2: 2.80359	Sterimol/B3: 3.37266
Sterimol/B4: 11.1062	Sterimol/L: 17.0918

Surface and Volume Properties
Accessible surface: 652.457	Positive charged surface: 409.651	Negative charged surface: 242.806	Volume: 358.875
Hydrophobic surface: 476.212	Hydrophilic surface: 176.245

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.