MMsINC Database Search


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MMsINC code: MMs02081995

Type: Neutral
Formula: C₁₀H₉N₇

SMILES:

n1ccccc1Nc1ncnc2n(nnc12)C

InChI:

InChI=1/C10H9N7/c1-17-10-8(15-16-17)9(12-6-13-10)14-7-4-2-3-5-11-7/h2-6H,1H3,(H,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2004 kcal/mol

Physical Properties
Molecular Weight: 227.231 g/mol	logS: -1.70273	SlogP: 1.2561	Reactive groups: 0

Topological Properties
Globularity: 0.00540818	Sterimol/B1: 2.26252	Sterimol/B2: 2.52275	Sterimol/B3: 3.88461
Sterimol/B4: 4.5422	Sterimol/L: 14.397

Surface and Volume Properties
Accessible surface: 432.486	Positive charged surface: 309.031	Negative charged surface: 123.455	Volume: 204.125
Hydrophobic surface: 287.009	Hydrophilic surface: 145.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.