MMsINC Database Search


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MMsINC code: MMs03246265

Type: Neutral
Formula: C₇H₁₁N₂+

SMILES:

[n+]1(ccccc1NC)C

InChI:

InChI=1/C7H10N2/c1-8-7-5-3-4-6-9(7)2/h3-6H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4182 kcal/mol

Physical Properties
Molecular Weight: 123.179 g/mol	logS: -0.10408	SlogP: 0.912	Reactive groups: 0

Topological Properties
Globularity: 0.0418863	Sterimol/B1: 2.37646	Sterimol/B2: 2.50893	Sterimol/B3: 4.24702
Sterimol/B4: 4.45759	Sterimol/L: 9.80402

Surface and Volume Properties
Accessible surface: 318.823	Positive charged surface: 263.625	Negative charged surface: 55.1976	Volume: 136.25
Hydrophobic surface: 257.425	Hydrophilic surface: 61.398

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.