MMsINC Database Search


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MMsINC code: MMs02069004

Type: Neutral
Formula: C₁₇H₁₉N₇O₂

SMILES:

O1c2cc(ccc2OC1)CN1CCN(CC1)c1ncnc2n(nnc12)C

InChI:

InChI=1/C17H19N7O2/c1-22-16-15(20-21-22)17(19-10-18-16)24-6-4-23(5-7-24)9-12-2-3-13-14(8-12)26-11-25-13/h2-3,8,10H,4-7,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.168 kcal/mol

Physical Properties
Molecular Weight: 353.386 g/mol	logS: -2.72643	SlogP: 1.4348	Reactive groups: 0

Topological Properties
Globularity: 0.0751918	Sterimol/B1: 2.56184	Sterimol/B2: 3.81418	Sterimol/B3: 3.90733
Sterimol/B4: 7.10283	Sterimol/L: 18.2111

Surface and Volume Properties
Accessible surface: 596.729	Positive charged surface: 459.066	Negative charged surface: 137.664	Volume: 321
Hydrophobic surface: 415.088	Hydrophilic surface: 181.641

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 7	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: 0

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Ions/Tautomers related molecules

MMs02069005
IFLAB-ZINC04941851