MMsINC Database Search


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MMsINC code: MMs01927250

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

o1c2c(nc(nc2NC2CCCC2)C)c2c1cccc2

InChI:

InChI=1/C16H17N3O/c1-10-17-14-12-8-4-5-9-13(12)20-15(14)16(18-10)19-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.0595 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.60448	SlogP: 4.03892	Reactive groups: 0

Topological Properties
Globularity: 0.0511033	Sterimol/B1: 2.02124	Sterimol/B2: 3.47972	Sterimol/B3: 3.50709
Sterimol/B4: 8.86487	Sterimol/L: 15.2357

Surface and Volume Properties
Accessible surface: 517.025	Positive charged surface: 353.406	Negative charged surface: 157.532	Volume: 265.25
Hydrophobic surface: 460.708	Hydrophilic surface: 56.317

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.