MMsINC Database Search


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MMsINC code: MMs03320941

Type: Neutral
Formula: C₁₁H₁₅N₅O₂

SMILES:

O=C(N=NC(=O)C)c1ccccc1NNN(C)C

InChI:

InChI=1/C11H15N5O2/c1-8(17)12-14-11(18)9-6-4-5-7-10(9)13-15-16(2)3/h4-7,13,15H,1-3H3/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8431 kcal/mol

Physical Properties
Molecular Weight: 249.274 g/mol	logS: -1.54753	SlogP: 1.2186	Reactive groups: 0

Topological Properties
Globularity: 0.0407923	Sterimol/B1: 2.89396	Sterimol/B2: 2.9699	Sterimol/B3: 3.20187
Sterimol/B4: 7.87486	Sterimol/L: 14.7067

Surface and Volume Properties
Accessible surface: 497.672	Positive charged surface: 328.27	Negative charged surface: 169.402	Volume: 235.75
Hydrophobic surface: 379.649	Hydrophilic surface: 118.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
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.