MMsINC Database Search


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MMsINC code: MMs02349798

Type: Neutral
Formula: C₇H₇N₃O

SMILES:

O=C(NN=C)c1ccncc1

InChI:

InChI=1/C7H7N3O/c1-8-10-7(11)6-2-4-9-5-3-6/h2-5H,1H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5006 kcal/mol

Physical Properties
Molecular Weight: 149.153 g/mol	logS: -0.21331	SlogP: 0.427	Reactive groups: 0

Topological Properties
Globularity: 1.1999e-06	Sterimol/B1: 2.09956	Sterimol/B2: 2.10202	Sterimol/B3: 3.97174
Sterimol/B4: 4.00791	Sterimol/L: 11.9817

Surface and Volume Properties
Accessible surface: 330.946	Positive charged surface: 239.057	Negative charged surface: 91.8891	Volume: 142.625
Hydrophobic surface: 203.092	Hydrophilic surface: 127.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.