MMsINC Database Search


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MMsINC code: MMs01031076

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(NCc1cccnc1)CCc1c(c2c(nc1C)n(nc2C)C)C

InChI:

InChI=1/C19H23N5O/c1-12-16(13(2)22-19-18(12)14(3)23-24(19)4)7-8-17(25)21-11-15-6-5-9-20-10-15/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9321 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.24051	SlogP: 3.16313	Reactive groups: 0

Topological Properties
Globularity: 0.0743645	Sterimol/B1: 2.8824	Sterimol/B2: 3.19947	Sterimol/B3: 4.96378
Sterimol/B4: 7.29661	Sterimol/L: 18.5122

Surface and Volume Properties
Accessible surface: 628.613	Positive charged surface: 450.875	Negative charged surface: 171.681	Volume: 336.25
Hydrophobic surface: 539.033	Hydrophilic surface: 89.58

Pharmacophoric Properties
Hydrogen bond donors: 1	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.