MMsINC Database Search


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MMsINC code: MMs03205083

Type: Neutral
Formula: C₁₁H₈N₂O

SMILES:

O=C1Nc2[nH]c3c(c2C=C1)cccc3

InChI:

InChI=1/C11H8N2O/c14-10-6-5-8-7-3-1-2-4-9(7)12-11(8)13-10/h1-6H,(H2,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0022 kcal/mol

Physical Properties
Molecular Weight: 184.198 g/mol	logS: -2.81635	SlogP: 2.1332	Reactive groups: 0

Topological Properties
Globularity: 9.11309e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09871	Sterimol/B3: 2.86291
Sterimol/B4: 5.07824	Sterimol/L: 12.2856

Surface and Volume Properties
Accessible surface: 367.114	Positive charged surface: 180.181	Negative charged surface: 181.09	Volume: 174.875
Hydrophobic surface: 267.288	Hydrophilic surface: 99.826

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.