MMsINC Database Search


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MMsINC code: MMs03287127

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C(=O)C1N=C(c2[nH]c3c(c2C1)cccc3)C)C

InChI:

InChI=1/C14H14N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,12,16H,7H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5245 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.82678	SlogP: 2.07457	Reactive groups: 0

Topological Properties
Globularity: 0.0281832	Sterimol/B1: 1.97914	Sterimol/B2: 2.61083	Sterimol/B3: 3.23069
Sterimol/B4: 8.47602	Sterimol/L: 14.3146

Surface and Volume Properties
Accessible surface: 472.909	Positive charged surface: 312.752	Negative charged surface: 154.588	Volume: 233.5
Hydrophobic surface: 394.45	Hydrophilic surface: 78.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.