MMsINC Database Search


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MMsINC code: MMs00517829

Type: Neutral
Formula: C₁₁H₁₃N₂+

SMILES:

[NH3+]Cc1cc(nc2c1cccc2)C

InChI:

InChI=1/C11H12N2/c1-8-6-9(7-12)10-4-2-3-5-11(10)13-8/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)=35.1004 kcal/mol

Physical Properties
Molecular Weight: 173.239 g/mol	logS: -1.92734	SlogP: 1.55152	Reactive groups: 0

Topological Properties
Globularity: 0.0748676	Sterimol/B1: 2.61853	Sterimol/B2: 2.75001	Sterimol/B3: 3.2759
Sterimol/B4: 6.92346	Sterimol/L: 10.9198

Surface and Volume Properties
Accessible surface: 386.751	Positive charged surface: 267.865	Negative charged surface: 114.356	Volume: 185.375
Hydrophobic surface: 294.648	Hydrophilic surface: 92.103

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

MMs00517830
CHEMBLOCK-ZINC01235085