MMsINC Database Search


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MMsINC code: MMs01742669

Type: Neutral
Formula: C₇H₉N₅O₂

SMILES:

ONC(=N)c1nc(ccc1)C(NO)=N

InChI:

InChI=1/C7H9N5O2/c8-6(11-13)4-2-1-3-5(10-4)7(9)12-14/h1-3,13-14H,(H2,8,11)(H2,9,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.993 kcal/mol

Physical Properties
Molecular Weight: 195.182 g/mol	logS: -0.94512	SlogP: -0.31006	Reactive groups: 0

Topological Properties
Globularity: 1.34648e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09775	Sterimol/B3: 2.56511
Sterimol/B4: 7.24429	Sterimol/L: 10.9173

Surface and Volume Properties
Accessible surface: 377.562	Positive charged surface: 209.203	Negative charged surface: 168.359	Volume: 168.5
Hydrophobic surface: 96.9101	Hydrophilic surface: 280.6519

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.