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PUBCHEM-ZINC02021900

MMsINC code: MMs02856955

Type: Ionized
Formula: C₉H₁₁N₂+

SMILES:

[NH3+]Cc1cc2c([nH]cc2)cc1

InChI:

InChI=1/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0498 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.201 g/mol	logS: -1.31531	SlogP: 1.1762	Reactive groups: 0

Topological Properties
Globularity: 0.0552518	Sterimol/B1: 2.40096	Sterimol/B2: 2.8121	Sterimol/B3: 2.91852
Sterimol/B4: 5.46531	Sterimol/L: 11.5218

Surface and Volume Properties
Accessible surface: 350.379	Positive charged surface: 236.828	Negative charged surface: 107.74	Volume: 156.375
Hydrophobic surface: 216.196	Hydrophilic surface: 134.183

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02856954
PUBCHEM-ZINC02021900