MMsINC Database Search


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MMsINC code: MMs00005005

Type: Neutral
Formula: C₉H₈N₂

SMILES:

n1cc2c(cc1)c(N)ccc2

InChI:

InChI=1/C9H8N2/c10-9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6268 kcal/mol

Physical Properties
Molecular Weight: 144.177 g/mol	logS: -1.7255	SlogP: 1.817	Reactive groups: 0

Topological Properties
Globularity: 2.61538e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09886	Sterimol/B3: 3.0095
Sterimol/B4: 5.60755	Sterimol/L: 9.54603

Surface and Volume Properties
Accessible surface: 316.705	Positive charged surface: 208.808	Negative charged surface: 96.8261	Volume: 145.75
Hydrophobic surface: 247.948	Hydrophilic surface: 68.757

Pharmacophoric Properties
Hydrogen bond donors: 1	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.