MMsINC Database Search


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MMsINC code: MMs00126283

Type: Neutral
Formula: C₁₁H₁₀N₂O₂

SMILES:

O=C/1N2CCCc3c2c(ccc3)\C\1=N/O

InChI:

InChI=1/C11H10N2O2/c14-11-9(12-15)8-5-1-3-7-4-2-6-13(11)10(7)8/h1,3,5,15H,2,4,6H2/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8076 kcal/mol

Physical Properties
Molecular Weight: 202.213 g/mol	logS: -2.13559	SlogP: 1.15767	Reactive groups: 0

Topological Properties
Globularity: 0.0462622	Sterimol/B1: 2.56355	Sterimol/B2: 2.74471	Sterimol/B3: 2.98516
Sterimol/B4: 7.43135	Sterimol/L: 11.4358

Surface and Volume Properties
Accessible surface: 386.161	Positive charged surface: 247.787	Negative charged surface: 138.374	Volume: 184.875
Hydrophobic surface: 259.897	Hydrophilic surface: 126.264

Pharmacophoric Properties
Hydrogen bond donors: 1	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.