MMsINC Database Search


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MMsINC code: MMs01748120

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(NCCC(C)C)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C19H23N5O/c1-4-11-24-17(20)15(19(25)21-10-9-12(2)3)16-18(24)23-14-8-6-5-7-13(14)22-16/h4-8,12H,1,9-11,20H2,2-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9868 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -4.78033	SlogP: 3.395	Reactive groups: 0

Topological Properties
Globularity: 0.0680365	Sterimol/B1: 3.61237	Sterimol/B2: 4.53096	Sterimol/B3: 6.52655
Sterimol/B4: 7.01053	Sterimol/L: 16.5669

Surface and Volume Properties
Accessible surface: 645.347	Positive charged surface: 414.325	Negative charged surface: 231.022	Volume: 337.5
Hydrophobic surface: 420.851	Hydrophilic surface: 224.496

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.