MMsINC Database Search


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MMsINC code: MMs02292594

Type: Neutral
Formula: C₉H₇NO₂

SMILES:

Oc1c2ncc(O)cc2ccc1

InChI:

InChI=1/C9H7NO2/c11-7-4-6-2-1-3-8(12)9(6)10-5-7/h1-5,11-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0635 kcal/mol

Physical Properties
Molecular Weight: 161.16 g/mol	logS: -1.24952	SlogP: 1.646	Reactive groups: 0

Topological Properties
Globularity: 0.0127939	Sterimol/B1: 2.097	Sterimol/B2: 2.29214	Sterimol/B3: 2.90397
Sterimol/B4: 5.40899	Sterimol/L: 10.6002

Surface and Volume Properties
Accessible surface: 336.113	Positive charged surface: 210.011	Negative charged surface: 120.566	Volume: 149.25
Hydrophobic surface: 216.546	Hydrophilic surface: 119.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.