MMsINC Database Search


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MMsINC code: MMs02803112

Type: Neutral
Formula: C₈H₉N₅O₂

SMILES:

O=C1N(N=Nc2n(cnc12)CC(=O)C)C

InChI:

InChI=1/C8H9N5O2/c1-5(14)3-13-4-9-6-7(13)10-11-12(2)8(6)15/h4H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3847 kcal/mol

Physical Properties
Molecular Weight: 207.193 g/mol	logS: -1.05584	SlogP: 0.8228	Reactive groups: 1

Topological Properties
Globularity: 0.0503156	Sterimol/B1: 2.42044	Sterimol/B2: 2.93945	Sterimol/B3: 3.34163
Sterimol/B4: 5.51337	Sterimol/L: 12.7763

Surface and Volume Properties
Accessible surface: 396.579	Positive charged surface: 254.811	Negative charged surface: 141.768	Volume: 178.75
Hydrophobic surface: 300.515	Hydrophilic surface: 96.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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.