MMsINC Database Search


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MMsINC code: MMs03077039

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O(C)c1c(OC)c(OC)ccc1CN(C)c1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C19H23N5O3/c1-24(10-11-5-8-15(25-2)17(27-4)16(11)26-3)12-6-7-14-13(9-12)18(20)23-19(21)22-14/h5-9H,10H2,1-4H3,(H4,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4072 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -4.33563	SlogP: 2.7228	Reactive groups: 0

Topological Properties
Globularity: 0.159388	Sterimol/B1: 2.44902	Sterimol/B2: 3.99882	Sterimol/B3: 4.92997
Sterimol/B4: 8.68674	Sterimol/L: 15.242

Surface and Volume Properties
Accessible surface: 623.07	Positive charged surface: 501.05	Negative charged surface: 116.792	Volume: 352.25
Hydrophobic surface: 416.134	Hydrophilic surface: 206.936

Pharmacophoric Properties
Hydrogen bond donors: 2	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.