PUBCHEM-ZINC06622452

MMsINC code: MMs03826373

• Type: Neutral
• Formula: C₁₂H₁₅N₅O₃
• SMILES: OC1C(NCc2c3c([nH]c2)nc(nc3O)N)C=CC1O
• InChI: InChI=1/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7+,9+/m0/s1

Potential Energy
Epot(MMFF94)=26.6595 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 277.284 g/mol
• logS: -2.07671
• SlogP: -0.7381
• Reactive groups: 0

Topological Properties

• Globularity: 0.100479
• Sterimol/B1: 2.4455
• Sterimol/B2: 3.49862
• Sterimol/B3: 3.8505
• Sterimol/B4: 6.70197
• Sterimol/L: 14.3313

Surface and Volume Properties

• Accessible surface: 486.672
• Positive charged surface: 349.166
• Negative charged surface: 133.33
• Volume: 246.625
• Hydrophobic surface: 147.385
• Hydrophilic surface: 339.287

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 1