MMsINC Database Search


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MMsINC code: MMs02179003

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O(C(=O)C)c1nc(nn1-c1ccccc1)C1CCCCC1

InChI:

InChI=1/C16H19N3O2/c1-12(20)21-16-17-15(13-8-4-2-5-9-13)18-19(16)14-10-6-3-7-11-14/h3,6-7,10-11,13H,2,4-5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2227 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -4.49596	SlogP: 3.2403	Reactive groups: 0

Topological Properties
Globularity: 0.0768589	Sterimol/B1: 2.32706	Sterimol/B2: 3.18421	Sterimol/B3: 4.06112
Sterimol/B4: 9.42593	Sterimol/L: 15.4108

Surface and Volume Properties
Accessible surface: 541.986	Positive charged surface: 354.533	Negative charged surface: 187.453	Volume: 280.375
Hydrophobic surface: 477.839	Hydrophilic surface: 64.147

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