MMsINC Database Search


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MMsINC code: MMs00059674

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NCCc1ccccc1)c1cccnc1

InChI:

InChI=1/C14H14N2O/c17-14(13-7-4-9-15-11-13)16-10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3679 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.10224	SlogP: 2.05407	Reactive groups: 0

Topological Properties
Globularity: 0.0553338	Sterimol/B1: 3.31776	Sterimol/B2: 3.6167	Sterimol/B3: 3.62488
Sterimol/B4: 3.79605	Sterimol/L: 16.3593

Surface and Volume Properties
Accessible surface: 475.425	Positive charged surface: 303.396	Negative charged surface: 172.029	Volume: 232.25
Hydrophobic surface: 414.663	Hydrophilic surface: 60.762

Pharmacophoric Properties
Hydrogen bond donors: 1	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.