MMsINC Database Search


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MMsINC code: MMs01289752

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C(NNC=C1CCCCC1)c1ccc(N)cc1

InChI:

InChI=1/C14H19N3O/c15-13-8-6-12(7-9-13)14(18)17-16-10-11-4-2-1-3-5-11/h6-10,16H,1-5,15H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0901 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -2.68968	SlogP: 2.3512	Reactive groups: 0

Topological Properties
Globularity: 0.0215119	Sterimol/B1: 2.52761	Sterimol/B2: 2.99312	Sterimol/B3: 3.12302
Sterimol/B4: 5.36445	Sterimol/L: 16.7831

Surface and Volume Properties
Accessible surface: 501.298	Positive charged surface: 329.618	Negative charged surface: 171.68	Volume: 250.875
Hydrophobic surface: 380.966	Hydrophilic surface: 120.332

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.