MMsINC Database Search


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MMsINC code: MMs00294285

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O(\N=C(\N)/c1ncccc1)C(=O)CC1CCCCC1

InChI:

InChI=1/C14H19N3O2/c15-14(12-8-4-5-9-16-12)17-19-13(18)10-11-6-2-1-3-7-11/h4-5,8-9,11H,1-3,6-7,10H2,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2875 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -3.7383	SlogP: 2.2155	Reactive groups: 0

Topological Properties
Globularity: 0.0271666	Sterimol/B1: 2.54219	Sterimol/B2: 2.78647	Sterimol/B3: 3.52249
Sterimol/B4: 6.21457	Sterimol/L: 16.6613

Surface and Volume Properties
Accessible surface: 518.075	Positive charged surface: 381.353	Negative charged surface: 136.722	Volume: 255.5
Hydrophobic surface: 404.134	Hydrophilic surface: 113.941

Pharmacophoric Properties
Hydrogen bond donors: 1	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.