MMsINC Database Search


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MMsINC code: MMs03175778

Type: Neutral
Formula: C₁₀H₁₂N₈O₂

SMILES:

O1C(C)C(N=[N+]=[N-])C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H12N8O2/c1-4-5(16-17-12)7(19)10(20-4)18-3-15-6-8(11)13-2-14-9(6)18/h2-5,7,10,19H,1H3,(H2,11,13,14)/t4-,5-,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6147 kcal/mol

Physical Properties
Molecular Weight: 276.26 g/mol	logS: -1.86109	SlogP: 0.4611	Reactive groups: 1

Topological Properties
Globularity: 0.137388	Sterimol/B1: 2.51159	Sterimol/B2: 3.89799	Sterimol/B3: 4.63694
Sterimol/B4: 5.28955	Sterimol/L: 12.7909

Surface and Volume Properties
Accessible surface: 460.519	Positive charged surface: 312.933	Negative charged surface: 147.585	Volume: 232.5
Hydrophobic surface: 157.579	Hydrophilic surface: 302.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.