MMsINC Database Search


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MMsINC code: MMs00834101

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

Oc1nc2c(cccc2)c(C)c1C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4318 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -2.74758	SlogP: 2.1205	Reactive groups: 0

Topological Properties
Globularity: 0.0181042	Sterimol/B1: 2.03053	Sterimol/B2: 2.12972	Sterimol/B3: 2.49873
Sterimol/B4: 6.53522	Sterimol/L: 11.9075

Surface and Volume Properties
Accessible surface: 369.065	Positive charged surface: 191.059	Negative charged surface: 172.696	Volume: 176.25
Hydrophobic surface: 222.079	Hydrophilic surface: 146.986

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.