MMsINC Database Search


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MMsINC code: MMs02671775

Type: Neutral
Formula: C₁₂H₁₃N₂+

SMILES:

[n+]12c3CCCCc3cnc1cccc2

InChI:

InChI=1/C12H13N2/c1-2-6-11-10(5-1)9-13-12-7-3-4-8-14(11)12/h3-4,7-9H,1-2,5-6H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2032 kcal/mol

Physical Properties
Molecular Weight: 185.25 g/mol	logS: -2.97035	SlogP: 1.69904	Reactive groups: 0

Topological Properties
Globularity: 0.0443288	Sterimol/B1: 2.93143	Sterimol/B2: 2.96485	Sterimol/B3: 3.63208
Sterimol/B4: 4.80179	Sterimol/L: 12.0117

Surface and Volume Properties
Accessible surface: 378.298	Positive charged surface: 275.303	Negative charged surface: 102.995	Volume: 190.5
Hydrophobic surface: 335.813	Hydrophilic surface: 42.485

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.