MMsINC Database Search


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MMsINC code: MMs00599768

Type: Neutral
Formula: C₁₄H₁₉N₃O

SMILES:

O=C(NN=C1CCCCCCC1)c1cccnc1

InChI:

InChI=1/C14H19N3O/c18-14(12-7-6-10-15-11-12)17-16-13-8-4-2-1-3-5-9-13/h6-7,10-11H,1-5,8-9H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2274 kcal/mol

Physical Properties
Molecular Weight: 245.326 g/mol	logS: -2.67279	SlogP: 2.9117	Reactive groups: 0

Topological Properties
Globularity: 0.0998722	Sterimol/B1: 3.5622	Sterimol/B2: 3.66293	Sterimol/B3: 4.07292
Sterimol/B4: 4.68524	Sterimol/L: 13.939

Surface and Volume Properties
Accessible surface: 474.369	Positive charged surface: 332.443	Negative charged surface: 141.926	Volume: 247.75
Hydrophobic surface: 406.553	Hydrophilic surface: 67.816

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.