MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02305832

Type: Neutral
Formula: C₁₄H₁₆N₃+

SMILES:

[NH2+]=C(Nc1ccccc1C)Nc1ccccc1

InChI:

InChI=1/C14H15N3/c1-11-7-5-6-10-13(11)17-14(15)16-12-8-3-2-4-9-12/h2-10H,1H3,(H3,15,16,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-5.21784 kcal/mol

Physical Properties
Molecular Weight: 226.303 g/mol	logS: -3.58889	SlogP: 1.63412	Reactive groups: 0

Topological Properties
Globularity: 0.0218081	Sterimol/B1: 1.969	Sterimol/B2: 2.47032	Sterimol/B3: 2.89962
Sterimol/B4: 6.85846	Sterimol/L: 14.9571

Surface and Volume Properties
Accessible surface: 472.953	Positive charged surface: 292.537	Negative charged surface: 180.417	Volume: 239.75
Hydrophobic surface: 389.639	Hydrophilic surface: 83.314

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Ions/Tautomers related molecules

MMs02305833
NCID-ZINC01669768