MMsINC Database Search


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MMsINC code: MMs02627315

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(NCc1cccnc1)c1ccc(cc1)C

InChI:

InChI=1/C14H14N2O/c1-11-4-6-13(7-5-11)14(17)16-10-12-3-2-8-15-9-12/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8832 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -2.51469	SlogP: 2.58642	Reactive groups: 0

Topological Properties
Globularity: 0.0497235	Sterimol/B1: 2.582	Sterimol/B2: 3.51892	Sterimol/B3: 3.71005
Sterimol/B4: 5.67212	Sterimol/L: 15.143

Surface and Volume Properties
Accessible surface: 473.715	Positive charged surface: 300.404	Negative charged surface: 173.311	Volume: 232.25
Hydrophobic surface: 411.423	Hydrophilic surface: 62.292

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.