MMsINC Database Search


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MMsINC code: MMs02109002

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O1CCCC1CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C15H19N3O3/c1-19-13-6-11-12(7-14(13)20-2)17-9-18-15(11)16-8-10-4-3-5-21-10/h6-7,9-10H,3-5,8H2,1-2H3,(H,16,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2761 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.03792	SlogP: 2.2379	Reactive groups: 0

Topological Properties
Globularity: 0.0314129	Sterimol/B1: 2.53034	Sterimol/B2: 2.72331	Sterimol/B3: 3.66852
Sterimol/B4: 9.26135	Sterimol/L: 16.8072

Surface and Volume Properties
Accessible surface: 543.426	Positive charged surface: 450.775	Negative charged surface: 87.1156	Volume: 277.25
Hydrophobic surface: 438.64	Hydrophilic surface: 104.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.