MMsINC Database Search


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MMsINC code: MMs00633338

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NC1CCCCC1)C

InChI:

InChI=1/C16H19N3O2/c1-19-16(21)13-10-6-5-9-12(13)14(18-19)15(20)17-11-7-3-2-4-8-11/h5-6,9-11H,2-4,7-8H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2037 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.72917	SlogP: 1.9252	Reactive groups: 0

Topological Properties
Globularity: 0.0476162	Sterimol/B1: 1.969	Sterimol/B2: 3.14345	Sterimol/B3: 3.62215
Sterimol/B4: 8.90758	Sterimol/L: 15.1724

Surface and Volume Properties
Accessible surface: 522.747	Positive charged surface: 374.811	Negative charged surface: 147.936	Volume: 275.125
Hydrophobic surface: 441.544	Hydrophilic surface: 81.203

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.