MMsINC Database Search


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MMsINC code: MMs01751415

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O1C(CN(CC1C)c1ncnc2c1oc1c2cccc1)C

InChI:

InChI=1/C16H17N3O2/c1-10-7-19(8-11(2)20-10)16-15-14(17-9-18-16)12-5-3-4-6-13(12)21-15/h3-6,9-11H,7-8H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.341 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -4.73312	SlogP: 2.9896	Reactive groups: 0

Topological Properties
Globularity: 0.0366995	Sterimol/B1: 2.66103	Sterimol/B2: 3.55383	Sterimol/B3: 4.95509
Sterimol/B4: 5.45273	Sterimol/L: 15.5806

Surface and Volume Properties
Accessible surface: 515.258	Positive charged surface: 366.185	Negative charged surface: 143.1	Volume: 270.125
Hydrophobic surface: 386.071	Hydrophilic surface: 129.187

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.