MMsINC Database Search


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MMsINC code: MMs02902875

Type: Neutral
Formula: C₁₃H₁₁NO

SMILES:

O=C(Cc1ccccc1)c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3217 kcal/mol

Physical Properties
Molecular Weight: 197.237 g/mol	logS: -2.26102	SlogP: 2.50697	Reactive groups: 0

Topological Properties
Globularity: 0.0913938	Sterimol/B1: 3.30224	Sterimol/B2: 3.61566	Sterimol/B3: 3.63471
Sterimol/B4: 3.92772	Sterimol/L: 14.1927

Surface and Volume Properties
Accessible surface: 415.189	Positive charged surface: 255.896	Negative charged surface: 159.294	Volume: 203.25
Hydrophobic surface: 372.239	Hydrophilic surface: 42.95

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.