MMsINC Database Search


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MMsINC code: MMs00410272

Type: Neutral
Formula: C₁₆H₁₉N₅O

SMILES:

O=C(N(Cc1n[nH]c(c1)C)C)C(n1c2c(nc1)cccc2)C

InChI:

InChI=1/C16H19N5O/c1-11-8-13(19-18-11)9-20(3)16(22)12(2)21-10-17-14-6-4-5-7-15(14)21/h4-8,10,12H,9H2,1-3H3,(H,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1372 kcal/mol

Physical Properties
Molecular Weight: 297.362 g/mol	logS: -2.76263	SlogP: 2.64932	Reactive groups: 0

Topological Properties
Globularity: 0.140043	Sterimol/B1: 1.969	Sterimol/B2: 3.64557	Sterimol/B3: 4.20918
Sterimol/B4: 8.29081	Sterimol/L: 13.528

Surface and Volume Properties
Accessible surface: 551.774	Positive charged surface: 363.764	Negative charged surface: 188.01	Volume: 292.625
Hydrophobic surface: 421.631	Hydrophilic surface: 130.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.