MMsINC Database Search


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MMsINC code: MMs00910461

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O1CCCC1CN1CC(=O)C(c2[nH]c3c(n2)cccc3)=C1N

InChI:

InChI=1/C16H18N4O2/c17-15-14(16-18-11-5-1-2-6-12(11)19-16)13(21)9-20(15)8-10-4-3-7-22-10/h1-2,5-6,10H,3-4,7-9,17H2,(H,18,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6375 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.01134	SlogP: 1.2539	Reactive groups: 1

Topological Properties
Globularity: 0.0436333	Sterimol/B1: 3.39256	Sterimol/B2: 3.55324	Sterimol/B3: 3.74744
Sterimol/B4: 5.66908	Sterimol/L: 16.4913

Surface and Volume Properties
Accessible surface: 540.718	Positive charged surface: 385.542	Negative charged surface: 155.176	Volume: 284
Hydrophobic surface: 410.152	Hydrophilic surface: 130.566

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.