MMsINC Database Search


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MMsINC code: MMs03416153

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O(C)c1c(OC)cc(N(Cc2cc3c(nc(nc3N)N)cc2)C)cc1OC

InChI:

InChI=1/C19H23N5O3/c1-24(12-8-15(25-2)17(27-4)16(9-12)26-3)10-11-5-6-14-13(7-11)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)=99.6889 kcal/mol

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

Topological Properties
Globularity: 0.113256	Sterimol/B1: 2.2658	Sterimol/B2: 3.23024	Sterimol/B3: 5.17985
Sterimol/B4: 8.60624	Sterimol/L: 17.0941

Surface and Volume Properties
Accessible surface: 628.019	Positive charged surface: 508.717	Negative charged surface: 113.565	Volume: 351.625
Hydrophobic surface: 414.736	Hydrophilic surface: 213.283

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.