MMsINC Database Search


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MMsINC code: MMs03123317

Type: Neutral
Formula: C₈H₉N₇O₂

SMILES:

O=C(N)C=1N=Nc2n(cnc2C(=O)NC)C=1N

InChI:

InChI=1/C8H9N7O2/c1-11-8(17)4-7-14-13-3(6(10)16)5(9)15(7)2-12-4/h2H,9H2,1H3,(H2,10,16)(H,11,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6201 kcal/mol

Physical Properties
Molecular Weight: 235.207 g/mol	logS: -1.374	SlogP: -1.0899	Reactive groups: 0

Topological Properties
Globularity: 0.00536625	Sterimol/B1: 2.36484	Sterimol/B2: 2.38526	Sterimol/B3: 3.34137
Sterimol/B4: 5.27922	Sterimol/L: 14.1798

Surface and Volume Properties
Accessible surface: 417.272	Positive charged surface: 292.878	Negative charged surface: 124.395	Volume: 193.25
Hydrophobic surface: 204.297	Hydrophilic surface: 212.975

Pharmacophoric Properties
Hydrogen bond donors: 3	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.