PUBCHEM-ZINC05785488

MMsINC code: MMs03385300

• Type: Neutral
• Formula: C₇H₉N₃O
• SMILES: Oc1ccc(N=C(N)N)cc1
• InChI: InChI=1/C7H9N3O/c8-7(9)10-5-1-3-6(11)4-2-5/h1-4,11H,(H4,8,9,10)

Potential Energy
Epot(MMFF94)=-6.60872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 151.169 g/mol
• logS: -1.37299
• SlogP: 0.2971
• Reactive groups: 0

Topological Properties

• Globularity: 0.0615588
• Sterimol/B1: 2.097
• Sterimol/B2: 2.82041
• Sterimol/B3: 3.42893
• Sterimol/B4: 4.78307
• Sterimol/L: 11.432

Surface and Volume Properties

• Accessible surface: 341.746
• Positive charged surface: 227.642
• Negative charged surface: 114.105
• Volume: 142
• Hydrophobic surface: 154.817
• Hydrophilic surface: 186.929

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 2
• 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