MMsINC Database Search


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MMsINC code: MMs00260966

Type: Neutral
Formula: C₁₁H₈N₂O₂

SMILES:

O=C1c2c(N(CCC#N)C1=O)cccc2

InChI:

InChI=1/C11H8N2O2/c12-6-3-7-13-9-5-2-1-4-8(9)10(14)11(13)15/h1-2,4-5H,3,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1579 kcal/mol

Physical Properties
Molecular Weight: 200.197 g/mol	logS: -2.19402	SlogP: 1.12958	Reactive groups: 0

Topological Properties
Globularity: 0.0583142	Sterimol/B1: 2.5994	Sterimol/B2: 2.84361	Sterimol/B3: 3.43827
Sterimol/B4: 5.96711	Sterimol/L: 12.5329

Surface and Volume Properties
Accessible surface: 393.582	Positive charged surface: 206.794	Negative charged surface: 186.788	Volume: 186.375
Hydrophobic surface: 220.82	Hydrophilic surface: 172.762

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.