MMsINC Database Search


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MMsINC code: MMs02115199

Type: Neutral
Formula: C₁₀H₈N₆

SMILES:

[nH+]1ccn(c1)-c1ccc(cc1)-c1nnn[n-]1

InChI:

InChI=1/C10H7N6/c1-3-9(16-6-5-11-7-16)4-2-8(1)10-12-14-15-13-10/h1-7H/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5921 kcal/mol

Physical Properties
Molecular Weight: 212.216 g/mol	logS: -2.34321	SlogP: 0.1006	Reactive groups: 0

Topological Properties
Globularity: 1.06316e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09892	Sterimol/B3: 2.46078
Sterimol/B4: 4.85119	Sterimol/L: 14.4127

Surface and Volume Properties
Accessible surface: 407.878	Positive charged surface: 229.882	Negative charged surface: 177.996	Volume: 194.25
Hydrophobic surface: 173.069	Hydrophilic surface: 234.809

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

MMs02115200
KEYORGANICS-ZINC04002549