MMsINC Database Search


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MMsINC code: MMs02119259

Type: Neutral
Formula: C₁₃H₁₄N₃+

SMILES:

[NH+](=C(\Nc1cccnc1)/c1ccccc1)/C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6163 kcal/mol

Physical Properties
Molecular Weight: 212.276 g/mol	logS: -2.16711	SlogP: 0.6507	Reactive groups: 0

Topological Properties
Globularity: 0.11824	Sterimol/B1: 2.42569	Sterimol/B2: 3.31682	Sterimol/B3: 4.19626
Sterimol/B4: 6.62255	Sterimol/L: 14.1387

Surface and Volume Properties
Accessible surface: 449.085	Positive charged surface: 326.172	Negative charged surface: 122.913	Volume: 223.5
Hydrophobic surface: 375.841	Hydrophilic surface: 73.244

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

MMs02119260
KEYORGANICS-ZINC04051203