MMsINC Database Search


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MMsINC code: MMs00726614

Type: Neutral
Formula: C₉H₁₁N₂+

SMILES:

[n+]12cc(n(c1cccc2)C)C

InChI:

InChI=1/C9H11N2/c1-8-7-11-6-4-3-5-9(11)10(8)2/h3-7H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5628 kcal/mol

Physical Properties
Molecular Weight: 147.201 g/mol	logS: -1.7903	SlogP: 1.43142	Reactive groups: 0

Topological Properties
Globularity: 0.0268117	Sterimol/B1: 2.10308	Sterimol/B2: 2.5122	Sterimol/B3: 3.20156
Sterimol/B4: 5.02693	Sterimol/L: 10.4719

Surface and Volume Properties
Accessible surface: 347.033	Positive charged surface: 267.822	Negative charged surface: 79.2108	Volume: 156.25
Hydrophobic surface: 278.986	Hydrophilic surface: 68.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
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.