MMsINC Database Search


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MMsINC code: MMs02214812

Type: Neutral
Formula: C₇H₁₀N₃O+

SMILES:

O=C(NN)c1ccc[n+](c1)C

InChI:

InChI=1/C7H9N3O/c1-10-4-2-3-6(5-10)7(11)9-8/h2-5H,8H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5373 kcal/mol

Physical Properties
Molecular Weight: 152.177 g/mol	logS: -0.22841	SlogP: -0.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0139918	Sterimol/B1: 2.12636	Sterimol/B2: 2.51096	Sterimol/B3: 2.61806
Sterimol/B4: 5.52259	Sterimol/L: 11.5523

Surface and Volume Properties
Accessible surface: 342.685	Positive charged surface: 260.766	Negative charged surface: 81.9186	Volume: 148.375
Hydrophobic surface: 157.967	Hydrophilic surface: 184.718

Pharmacophoric Properties
Hydrogen bond donors: 2	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.