MMsINC Database Search


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MMsINC code: MMs02281386

Type: Neutral
Formula: C₁₄H₈N₂O

SMILES:

Oc1ccc2c(cccc2)c1C=C(C#N)C#N

InChI:

InChI=1/C14H8N2O/c15-8-10(9-16)7-13-12-4-2-1-3-11(12)5-6-14(13)17/h1-7,17H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8772 kcal/mol

Physical Properties
Molecular Weight: 220.231 g/mol	logS: -4.14452	SlogP: 2.97597	Reactive groups: 0

Topological Properties
Globularity: 0.0644757	Sterimol/B1: 2.88449	Sterimol/B2: 3.53975	Sterimol/B3: 3.80208
Sterimol/B4: 5.93633	Sterimol/L: 12.5236

Surface and Volume Properties
Accessible surface: 427.331	Positive charged surface: 208.699	Negative charged surface: 207.561	Volume: 213.25
Hydrophobic surface: 254.114	Hydrophilic surface: 173.217

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.