MMsINC Database Search


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MMsINC code: MMs03106161

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O(C)c1cc(Nc2nc3N(C(=O)C(=Nc3cn2)C)c2ccc(OC)cc2)ccc1

InChI:

InChI=1/C21H19N5O3/c1-13-20(27)26(15-7-9-16(28-2)10-8-15)19-18(23-13)12-22-21(25-19)24-14-5-4-6-17(11-14)29-3/h4-12H,1-3H3,(H,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.591 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -5.45362	SlogP: 4.0081	Reactive groups: 0

Topological Properties
Globularity: 0.0427088	Sterimol/B1: 2.22832	Sterimol/B2: 2.87179	Sterimol/B3: 4.29384
Sterimol/B4: 11.0725	Sterimol/L: 17.7859

Surface and Volume Properties
Accessible surface: 661.52	Positive charged surface: 474.215	Negative charged surface: 187.306	Volume: 363.875
Hydrophobic surface: 552.121	Hydrophilic surface: 109.399

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.