MMsINC Database Search


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MMsINC code: MMs02865427

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(CC1CCCCC1)c1nc(nc2[nH]cnc12)Nc1ccc(O)cc1

InChI:

InChI=1/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9214 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -5.86806	SlogP: 3.7612	Reactive groups: 0

Topological Properties
Globularity: 0.0595936	Sterimol/B1: 2.28512	Sterimol/B2: 4.0208	Sterimol/B3: 5.40047
Sterimol/B4: 9.44235	Sterimol/L: 13.9602

Surface and Volume Properties
Accessible surface: 586.468	Positive charged surface: 439.932	Negative charged surface: 146.536	Volume: 324
Hydrophobic surface: 422.992	Hydrophilic surface: 163.476

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.