MMsINC Database Search


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MMsINC code: MMs02359273

Type: Neutral
Formula: C₁₀H₈N₂O

SMILES:

O\N=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C10H8N2O/c13-12-7-8-5-6-11-10-4-2-1-3-9(8)10/h1-7,13H/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2467 kcal/mol

Physical Properties
Molecular Weight: 172.187 g/mol	logS: -1.79475	SlogP: 2.0429	Reactive groups: 0

Topological Properties
Globularity: 0.000411714	Sterimol/B1: 2.10197	Sterimol/B2: 2.1418	Sterimol/B3: 2.56297
Sterimol/B4: 7.4273	Sterimol/L: 10.6221

Surface and Volume Properties
Accessible surface: 358.74	Positive charged surface: 218.837	Negative charged surface: 134.368	Volume: 167.25
Hydrophobic surface: 250.187	Hydrophilic surface: 108.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.