MMsINC Database Search


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MMsINC code: MMs02110654

Type: Neutral
Formula: C₁₀H₉N₇

SMILES:

[nH]1nc(nc1Cn1ncnc1)-c1ccncc1

InChI:

InChI=1/C10H9N7/c1-3-11-4-2-8(1)10-14-9(15-16-10)5-17-7-12-6-13-17/h1-4,6-7H,5H2,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.7187 kcal/mol

Physical Properties
Molecular Weight: 227.231 g/mol	logS: -1.50313	SlogP: 0.7729	Reactive groups: 0

Topological Properties
Globularity: 0.0839768	Sterimol/B1: 3.53373	Sterimol/B2: 3.73107	Sterimol/B3: 3.77565
Sterimol/B4: 5.08191	Sterimol/L: 12.8893

Surface and Volume Properties
Accessible surface: 434.146	Positive charged surface: 328.604	Negative charged surface: 105.541	Volume: 206.625
Hydrophobic surface: 271.108	Hydrophilic surface: 163.038

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.