MMsINC Database Search


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MMsINC code: MMs02825071

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C1N=CN(c2c1cccc2)CC=C

InChI:

InChI=1/C11H10N2O/c1-2-7-13-8-12-11(14)9-5-3-4-6-10(9)13/h2-6,8H,1,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2911 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.47797	SlogP: 1.8611	Reactive groups: 0

Topological Properties
Globularity: 0.0881624	Sterimol/B1: 2.38764	Sterimol/B2: 3.49913	Sterimol/B3: 3.52634
Sterimol/B4: 5.86606	Sterimol/L: 10.5215

Surface and Volume Properties
Accessible surface: 375.417	Positive charged surface: 216.252	Negative charged surface: 159.165	Volume: 184.875
Hydrophobic surface: 231.931	Hydrophilic surface: 143.486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.