MMsINC Database Search


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MMsINC code: MMs00453881

Type: Neutral
Formula: C₉H₈N₂O

SMILES:

O=C1Nc2c(cccc2)C(N)=C1

InChI:

InChI=1/C9H8N2O/c10-7-5-9(12)11-8-4-2-1-3-6(7)8/h1-5H,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3111 kcal/mol

Physical Properties
Molecular Weight: 160.176 g/mol	logS: -1.9721	SlogP: 0.9383	Reactive groups: 0

Topological Properties
Globularity: 1.76139e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09859	Sterimol/B3: 2.95165
Sterimol/B4: 5.4152	Sterimol/L: 10.1027

Surface and Volume Properties
Accessible surface: 329.484	Positive charged surface: 188.912	Negative charged surface: 140.572	Volume: 152.75
Hydrophobic surface: 204.35	Hydrophilic surface: 125.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.