MMsINC Database Search


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MMsINC code: MMs01301707

Type: Neutral
Formula: C₁₃H₁₅N₄O+

SMILES:

O=C(N\N=C\c1n(ccc1)C)C[n+]1ccccc1

InChI:

InChI=1/C13H14N4O/c1-16-7-5-6-12(16)10-14-15-13(18)11-17-8-3-2-4-9-17/h2-10H,11H2,1H3/p+1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4813 kcal/mol

Physical Properties
Molecular Weight: 243.29 g/mol	logS: -0.66622	SlogP: 1.0885	Reactive groups: 0

Topological Properties
Globularity: 0.0430865	Sterimol/B1: 2.12711	Sterimol/B2: 3.62175	Sterimol/B3: 3.62313
Sterimol/B4: 6.10162	Sterimol/L: 16.4948

Surface and Volume Properties
Accessible surface: 507.072	Positive charged surface: 347.044	Negative charged surface: 160.027	Volume: 245.875
Hydrophobic surface: 373.486	Hydrophilic surface: 133.586

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.