MMsINC Database Search


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MMsINC code: MMs00635208

Type: Neutral
Formula: C₁₄H₁₃NO

SMILES:

O=C(NC)c1ccccc1-c1ccccc1

InChI:

InChI=1/C14H13NO/c1-15-14(16)13-10-6-5-9-12(13)11-7-3-2-4-8-11/h2-10H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3004 kcal/mol

Physical Properties
Molecular Weight: 211.264 g/mol	logS: -3.95739	SlogP: 2.7132	Reactive groups: 0

Topological Properties
Globularity: 0.104781	Sterimol/B1: 1.969	Sterimol/B2: 2.82259	Sterimol/B3: 3.62588
Sterimol/B4: 8.96141	Sterimol/L: 11.0906

Surface and Volume Properties
Accessible surface: 431.264	Positive charged surface: 281.868	Negative charged surface: 146.928	Volume: 218.625
Hydrophobic surface: 402.921	Hydrophilic surface: 28.343

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