MMsINC Database Search


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MMsINC code: MMs01744834

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(NC1CCCC1)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C19H21N5O/c1-2-11-24-17(20)15(19(25)21-12-7-3-4-8-12)16-18(24)23-14-10-6-5-9-13(14)22-16/h2,5-6,9-10,12H,1,3-4,7-8,11,20H2,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2113 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -4.17683	SlogP: 3.2915	Reactive groups: 0

Topological Properties
Globularity: 0.0851615	Sterimol/B1: 2.097	Sterimol/B2: 2.50945	Sterimol/B3: 5.75547
Sterimol/B4: 10.2414	Sterimol/L: 14.7857

Surface and Volume Properties
Accessible surface: 614.448	Positive charged surface: 401.07	Negative charged surface: 213.378	Volume: 331.625
Hydrophobic surface: 443.033	Hydrophilic surface: 171.415

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.