MMsINC Database Search


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MMsINC code: MMs02351787

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C(Cc1ncccc1)c1ccccc1

InChI:

InChI=1/C13H11NO/c15-13(11-6-2-1-3-7-11)10-12-8-4-5-9-14-12/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9567 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.41394	SlogP: 2.50697	Reactive groups: 0

Topological Properties
Globularity: 0.0384324	Sterimol/B1: 2.73166	Sterimol/B2: 2.90769	Sterimol/B3: 3.48064
Sterimol/B4: 3.80451	Sterimol/L: 14.211

Surface and Volume Properties
Accessible surface: 421.226	Positive charged surface: 247.602	Negative charged surface: 173.625	Volume: 202.5
Hydrophobic surface: 384.325	Hydrophilic surface: 36.901

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.