MMsINC Database Search


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MMsINC code: MMs02329232

Type: Neutral
Formula: C₁₃H₁₄N₃+

SMILES:

[NH2+]=C(Nc1nccc(c1)C)c1ccccc1

InChI:

InChI=1/C13H13N3/c1-10-7-8-15-12(9-10)16-13(14)11-5-3-2-4-6-11/h2-9H,1H3,(H2,14,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8427 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -3.05828	SlogP: 1.00782	Reactive groups: 0

Topological Properties
Globularity: 0.0413577	Sterimol/B1: 2.85125	Sterimol/B2: 3.18306	Sterimol/B3: 3.62876
Sterimol/B4: 4.40135	Sterimol/L: 14.6147

Surface and Volume Properties
Accessible surface: 449.866	Positive charged surface: 295.337	Negative charged surface: 154.529	Volume: 221.5
Hydrophobic surface: 379.268	Hydrophilic surface: 70.598

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02329233
NCID-ZINC01699032