MMsINC Database Search


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MMsINC code: MMs02274920

Type: Neutral
Formula: C₁₀H₁₄N₃O₃+

SMILES:

O(C(=O)N(C)C)c1ccc([n+](c1)C)\C=N\O

InChI:

InChI=1/C10H13N3O3/c1-12(2)10(14)16-9-5-4-8(6-11-15)13(3)7-9/h4-7H,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0713 kcal/mol

Physical Properties
Molecular Weight: 224.24 g/mol	logS: -0.052	SlogP: 0.7388	Reactive groups: 0

Topological Properties
Globularity: 0.0579568	Sterimol/B1: 2.38698	Sterimol/B2: 3.00229	Sterimol/B3: 3.69781
Sterimol/B4: 5.99413	Sterimol/L: 14.652

Surface and Volume Properties
Accessible surface: 454.832	Positive charged surface: 367.106	Negative charged surface: 87.7261	Volume: 212.625
Hydrophobic surface: 291.632	Hydrophilic surface: 163.2

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.