MMsINC Database Search


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MMsINC code: MMs02269794

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O(C)c1cc2c(nc(cc2)C#N)cc1

InChI:

InChI=1/C11H8N2O/c1-14-10-4-5-11-8(6-10)2-3-9(7-12)13-11/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.7967 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -2.52765	SlogP: 2.11508	Reactive groups: 0

Topological Properties
Globularity: 0.00833594	Sterimol/B1: 2.37425	Sterimol/B2: 2.37487	Sterimol/B3: 4.03151
Sterimol/B4: 4.13882	Sterimol/L: 13.8675

Surface and Volume Properties
Accessible surface: 386.946	Positive charged surface: 228.642	Negative charged surface: 152.34	Volume: 180.5
Hydrophobic surface: 267.158	Hydrophilic surface: 119.788

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.