MMsINC Database Search


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MMsINC code: MMs00473543

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(C(=O)N1CCCCC1)C

InChI:

InChI=1/C16H19N3O2/c1-12(15(20)18-9-5-2-6-10-18)19-11-17-14-8-4-3-7-13(14)16(19)21/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0365 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.12968	SlogP: 2.2032	Reactive groups: 0

Topological Properties
Globularity: 0.117914	Sterimol/B1: 2.30399	Sterimol/B2: 2.32355	Sterimol/B3: 5.42103
Sterimol/B4: 5.99792	Sterimol/L: 15.3431

Surface and Volume Properties
Accessible surface: 509.686	Positive charged surface: 341.93	Negative charged surface: 167.756	Volume: 277.625
Hydrophobic surface: 409.219	Hydrophilic surface: 100.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.