MMsINC Database Search


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MMsINC code: MMs00006101

Type: Neutral
Formula: C₈H₇NO

SMILES:

o1c2cc(ccc2nc1)C

InChI:

InChI=1/C8H7NO/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3268 kcal/mol

Physical Properties
Molecular Weight: 133.15 g/mol	logS: -2.48881	SlogP: 2.13622	Reactive groups: 0

Topological Properties
Globularity: 0.0183701	Sterimol/B1: 2.10225	Sterimol/B2: 2.51216	Sterimol/B3: 3.10073
Sterimol/B4: 4.65825	Sterimol/L: 10.545

Surface and Volume Properties
Accessible surface: 310.844	Positive charged surface: 196.178	Negative charged surface: 114.665	Volume: 131.625
Hydrophobic surface: 228.54	Hydrophilic surface: 82.304

Pharmacophoric Properties
Hydrogen bond donors: 0	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.