MMsINC Database Search


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MMsINC code: MMs02481253

Type: Neutral
Formula: C₇H₁₁N₅O

SMILES:

O\N=C(/N\N=C/c1n(ccc1)C)\N

InChI:

InChI=1/C7H11N5O/c1-12-4-2-3-6(12)5-9-10-7(8)11-13/h2-5,13H,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)=56.7516 kcal/mol

Physical Properties
Molecular Weight: 181.199 g/mol	logS: -0.02283	SlogP: 0.0117	Reactive groups: 0

Topological Properties
Globularity: 0.0254673	Sterimol/B1: 2.25561	Sterimol/B2: 2.65317	Sterimol/B3: 2.72192
Sterimol/B4: 5.70622	Sterimol/L: 12.6092

Surface and Volume Properties
Accessible surface: 391.269	Positive charged surface: 263.798	Negative charged surface: 127.471	Volume: 170.5
Hydrophobic surface: 173.187	Hydrophilic surface: 218.082

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