MMsINC Database Search


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MMsINC code: MMs00321091

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH2+](Cc1c2c(nccc2)ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4412 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.68953	SlogP: 1.1944	Reactive groups: 0

Topological Properties
Globularity: 0.0640324	Sterimol/B1: 2.46657	Sterimol/B2: 3.19197	Sterimol/B3: 4.22204
Sterimol/B4: 5.87247	Sterimol/L: 11.3143

Surface and Volume Properties
Accessible surface: 388.577	Positive charged surface: 286.869	Negative charged surface: 97.2306	Volume: 185.625
Hydrophobic surface: 308.497	Hydrophilic surface: 80.08

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

MMs00321092
ASINEX-ZINC04237703