MMsINC Database Search


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MMsINC code: MMs01535819

Type: Neutral
Formula: C₁₂H₁₆N₃+

SMILES:

[NH2+](Cc1cn(nc1)Cc1ccccc1)C

InChI:

InChI=1/C12H15N3/c1-13-7-12-8-14-15(10-12)9-11-5-3-2-4-6-11/h2-6,8,10,13H,7,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8102 kcal/mol

Physical Properties
Molecular Weight: 202.281 g/mol	logS: -1.19894	SlogP: 1.1574	Reactive groups: 0

Topological Properties
Globularity: 0.113716	Sterimol/B1: 2.89116	Sterimol/B2: 3.66063	Sterimol/B3: 4.05246
Sterimol/B4: 5.63987	Sterimol/L: 13.5119

Surface and Volume Properties
Accessible surface: 455.588	Positive charged surface: 342.667	Negative charged surface: 112.921	Volume: 219.125
Hydrophobic surface: 358.915	Hydrophilic surface: 96.673

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

MMs01535820
ENAMINE-ZINC04218791