MMsINC Database Search


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MMsINC code: MMs01752242

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O1C(CN(CC1C)c1ncnc2c3c([nH]c12)cccc3OC)C

InChI:

InChI=1/C17H20N4O2/c1-10-7-21(8-11(2)23-10)17-16-15(18-9-19-17)14-12(20-16)5-4-6-13(14)22-3/h4-6,9-11,20H,7-8H2,1-3H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.323 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.62807	SlogP: 2.7333	Reactive groups: 0

Topological Properties
Globularity: 0.0372255	Sterimol/B1: 2.7486	Sterimol/B2: 3.98305	Sterimol/B3: 3.98345
Sterimol/B4: 6.35186	Sterimol/L: 16.0812

Surface and Volume Properties
Accessible surface: 563.881	Positive charged surface: 418.992	Negative charged surface: 138.624	Volume: 300.75
Hydrophobic surface: 424.916	Hydrophilic surface: 138.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.