MMsINC Database Search


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MMsINC code: MMs02402877

Type: Neutral
Formula: C₁₆H₁₉N₃O₂

SMILES:

O=C1NC(=NC(=C1)CCCCc1ccccc1)NC(=O)C

InChI:

InChI=1/C16H19N3O2/c1-12(20)17-16-18-14(11-15(21)19-16)10-6-5-9-13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10H2,1H3,(H2,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.9023 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -3.94302	SlogP: 1.90517	Reactive groups: 0

Topological Properties
Globularity: 0.0280391	Sterimol/B1: 2.4072	Sterimol/B2: 3.07595	Sterimol/B3: 3.25841
Sterimol/B4: 8.67955	Sterimol/L: 16.855

Surface and Volume Properties
Accessible surface: 559.789	Positive charged surface: 357.464	Negative charged surface: 202.325	Volume: 284.375
Hydrophobic surface: 421.561	Hydrophilic surface: 138.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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.