MMsINC Database Search


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MMsINC code: MMs02695186

Type: Neutral
Formula: C₈H₈N₂

SMILES:

n1c-2n(cccc-2cc1)C

InChI:

InChI=1/C8H8N2/c1-10-6-2-3-7-4-5-9-8(7)10/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4663 kcal/mol

Physical Properties
Molecular Weight: 132.166 g/mol	logS: -2.02027	SlogP: 1.8841	Reactive groups: 0

Topological Properties
Globularity: 0.0227428	Sterimol/B1: 2.27147	Sterimol/B2: 2.37502	Sterimol/B3: 2.37509
Sterimol/B4: 5.91794	Sterimol/L: 9.45504

Surface and Volume Properties
Accessible surface: 315.751	Positive charged surface: 192.651	Negative charged surface: 117.536	Volume: 136.5
Hydrophobic surface: 272.499	Hydrophilic surface: 43.252

Pharmacophoric Properties
Hydrogen bond donors: 0	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.