MMsINC Database Search


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MMsINC code: MMs02816419

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O(C)c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C12H10N2O/c1-15-12-6-9-8-4-2-3-5-10(8)14-11(9)7-13-12/h2-7,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4951 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -2.62496	SlogP: 2.7247	Reactive groups: 0

Topological Properties
Globularity: 0.00627571	Sterimol/B1: 2.37449	Sterimol/B2: 2.3759	Sterimol/B3: 3.49214
Sterimol/B4: 4.80537	Sterimol/L: 13.8135

Surface and Volume Properties
Accessible surface: 400.059	Positive charged surface: 268.126	Negative charged surface: 120.016	Volume: 194.25
Hydrophobic surface: 353.012	Hydrophilic surface: 47.047

Pharmacophoric Properties
Hydrogen bond donors: 1	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.