MMsINC Database Search


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MMsINC code: MMs01006071

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(NC(CC)C)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C18H23N5O/c1-5-11(2)20-16(24)9-8-14-12(3)21-18-15-7-6-10-19-17(15)22-23(18)13(14)4/h6-7,10-11H,5,8-9H2,1-4H3,(H,20,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9374 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -3.84455	SlogP: 3.4632	Reactive groups: 0

Topological Properties
Globularity: 0.0488393	Sterimol/B1: 2.66799	Sterimol/B2: 2.79453	Sterimol/B3: 4.38427
Sterimol/B4: 6.47283	Sterimol/L: 18.4298

Surface and Volume Properties
Accessible surface: 606.866	Positive charged surface: 388.549	Negative charged surface: 212.591	Volume: 325.625
Hydrophobic surface: 464.333	Hydrophilic surface: 142.533

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.