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MMsINC code: MMs01535589

Type: Neutral
Formula: C₁₁H₁₄N₃+

SMILES:

[NH2+](Cc1cn(nc1)-c1ccccc1)C

InChI:

InChI=1/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4127 kcal/mol

Physical Properties
Molecular Weight: 188.254 g/mol	logS: -1.2549	SlogP: 0.8319	Reactive groups: 0

Topological Properties
Globularity: 0.0293738	Sterimol/B1: 2.44164	Sterimol/B2: 3.35691	Sterimol/B3: 3.39342
Sterimol/B4: 5.03937	Sterimol/L: 14.3089

Surface and Volume Properties
Accessible surface: 423.181	Positive charged surface: 300.168	Negative charged surface: 123.013	Volume: 201
Hydrophobic surface: 334.293	Hydrophilic surface: 88.888

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

MMs01535590
ENAMINE-ZINC04218603