MMsINC Database Search


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MMsINC code: MMs03113827

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O\N=C(/C)\c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C10H10N2O/c1-7(12-13)8-2-3-10-9(6-8)4-5-11-10/h2-6,11,13H,1H3/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3388 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.80227	SlogP: 2.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0446038	Sterimol/B1: 2.246	Sterimol/B2: 2.31116	Sterimol/B3: 3.106
Sterimol/B4: 5.77496	Sterimol/L: 11.5046

Surface and Volume Properties
Accessible surface: 373.744	Positive charged surface: 217.162	Negative charged surface: 150.769	Volume: 172.375
Hydrophobic surface: 246.738	Hydrophilic surface: 127.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.