MMsINC Database Search


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MMsINC code: MMs03218600

Type: Neutral
Formula: C₈H₁₀N₈O

SMILES:

OC(CN=[N+]=[N-])Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H10N8O/c9-7-6-8(12-3-11-7)16(4-13-6)2-5(17)1-14-15-10/h3-5,17H,1-2H2,(H2,9,11,12)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7192 kcal/mol

Physical Properties
Molecular Weight: 234.223 g/mol	logS: -1.36167	SlogP: 0.3461	Reactive groups: 1

Topological Properties
Globularity: 0.0629043	Sterimol/B1: 2.56121	Sterimol/B2: 3.09945	Sterimol/B3: 3.3136
Sterimol/B4: 6.38025	Sterimol/L: 14.8572

Surface and Volume Properties
Accessible surface: 431.21	Positive charged surface: 289.006	Negative charged surface: 142.204	Volume: 200.25
Hydrophobic surface: 151.398	Hydrophilic surface: 279.812

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.