MMsINC Database Search


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MMsINC code: MMs02162819

Type: Neutral
Formula: C₁₂H₁₄N₃+

SMILES:

[NH2+](Cc1cc(ccc1)-c1cncnc1)C

InChI:

InChI=1/C12H13N3/c1-13-6-10-3-2-4-11(5-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.412 kcal/mol

Physical Properties
Molecular Weight: 200.265 g/mol	logS: -2.43023	SlogP: 1.1032	Reactive groups: 0

Topological Properties
Globularity: 0.0491356	Sterimol/B1: 2.60314	Sterimol/B2: 2.61167	Sterimol/B3: 3.07928
Sterimol/B4: 6.52347	Sterimol/L: 13.8575

Surface and Volume Properties
Accessible surface: 437.533	Positive charged surface: 334.58	Negative charged surface: 96.8775	Volume: 212.25
Hydrophobic surface: 307.25	Hydrophilic surface: 130.283

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02162820
MAYBRIDGE-ZINC04277379