MMsINC Database Search


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MMsINC code: MMs02656857

Type: Neutral
Formula: C₉H₇NO

SMILES:

O1C2C=CC1c1c2ccnc1

InChI:

InChI=1/C9H7NO/c1-2-9-7-5-10-4-3-6(7)8(1)11-9/h1-5,8-9H/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5071 kcal/mol

Physical Properties
Molecular Weight: 145.161 g/mol	logS: -1.02	SlogP: 1.9548	Reactive groups: 0

Topological Properties
Globularity: 0.157627	Sterimol/B1: 2.55187	Sterimol/B2: 2.90789	Sterimol/B3: 3.29202
Sterimol/B4: 5.26906	Sterimol/L: 9.25493

Surface and Volume Properties
Accessible surface: 312.122	Positive charged surface: 214.516	Negative charged surface: 97.6061	Volume: 139.75
Hydrophobic surface: 221.479	Hydrophilic surface: 90.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.