MMsINC Database Search


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MMsINC code: MMs03253198

Type: Neutral
Formula: C₁₂H₁₄N₂O

SMILES:

O=C(N(CC=C)CC=C)c1cccnc1

InChI:

InChI=1/C12H14N2O/c1-3-8-14(9-4-2)12(15)11-6-5-7-13-10-11/h3-7,10H,1-2,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.285 kcal/mol

Physical Properties
Molecular Weight: 202.257 g/mol	logS: -1.15934	SlogP: 1.8958	Reactive groups: 0

Topological Properties
Globularity: 0.0746642	Sterimol/B1: 2.7218	Sterimol/B2: 2.95505	Sterimol/B3: 3.08457
Sterimol/B4: 7.34477	Sterimol/L: 12.4791

Surface and Volume Properties
Accessible surface: 424.078	Positive charged surface: 262.78	Negative charged surface: 161.298	Volume: 209.125
Hydrophobic surface: 275.545	Hydrophilic surface: 148.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.