MMsINC Database Search


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MMsINC code: MMs01941185

Type: Neutral
Formula: C₇H₁₀N₆O₂

SMILES:

O=[N+]([O-])\N=C(/N\N=C\c1n(ccc1)C)\N

InChI:

InChI=1/C7H10N6O2/c1-12-4-2-3-6(12)5-9-10-7(8)11-13(14)15/h2-5H,1H3,(H3,8,10,11)/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.6127 kcal/mol

Physical Properties
Molecular Weight: 210.197 g/mol	logS: -1.17501	SlogP: -0.1858	Reactive groups: 1

Topological Properties
Globularity: 0.0137308	Sterimol/B1: 2.1044	Sterimol/B2: 2.80207	Sterimol/B3: 2.92171
Sterimol/B4: 6.10625	Sterimol/L: 13.1591

Surface and Volume Properties
Accessible surface: 421.779	Positive charged surface: 236.237	Negative charged surface: 185.542	Volume: 185.625
Hydrophobic surface: 186.004	Hydrophilic surface: 235.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.