MMsINC Database Search


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MMsINC code: MMs03469467

Type: Neutral
Formula: C₁₀H₆N₈

SMILES:

[nH]1c2c(nc1C1=NC=NC3=NC=NC13)ncnc2

InChI:

InChI=1/C10H6N8/c1-5-8(14-2-11-1)18-10(17-5)7-6-9(15-3-12-6)16-4-13-7/h1-4,6H,(H,11,14,17,18)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.028 kcal/mol

Physical Properties
Molecular Weight: 238.214 g/mol	logS: -3.23992	SlogP: -0.0071	Reactive groups: 0

Topological Properties
Globularity: 0.0309529	Sterimol/B1: 2.25193	Sterimol/B2: 3.47202	Sterimol/B3: 3.5748
Sterimol/B4: 5.69849	Sterimol/L: 12.5638

Surface and Volume Properties
Accessible surface: 411.338	Positive charged surface: 305.232	Negative charged surface: 106.106	Volume: 197.75
Hydrophobic surface: 157.07	Hydrophilic surface: 254.268

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 8	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.