MMsINC Database Search


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MMsINC code: MMs02263751

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH3+]Cc1c2c(ccc1)ccnc2C

InChI:

InChI=1/C11H12N2/c1-8-11-9(5-6-13-8)3-2-4-10(11)7-12/h2-6H,7,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4905 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.95854	SlogP: 1.55152	Reactive groups: 0

Topological Properties
Globularity: 0.0335341	Sterimol/B1: 2.38677	Sterimol/B2: 2.38687	Sterimol/B3: 2.3893
Sterimol/B4: 7.91373	Sterimol/L: 11.1799

Surface and Volume Properties
Accessible surface: 373.4	Positive charged surface: 260.903	Negative charged surface: 101.634	Volume: 184.625
Hydrophobic surface: 289.558	Hydrophilic surface: 83.842

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

MMs02263752
NCID-ZINC01613666