IBS-ZINC02130266

MMsINC code: MMs01792621

• Type: Neutral
• Formula: C₁₄H₁₆N₄O₄
• SMILES: OC(=O)C1NC(c2nc[nH]c2C1)c1c([O-])c([nH+]cc1CO)C
• InChI: InChI=1/C14H16N4O4/c1-6-13(20)10(7(4-19)3-15-6)12-11-8(16-5-17-11)2-9(18-12)14(21)22/h3,5,9,12,18-20H,2,4H2,1H3,(H,16,17)(H,21,22)/t9-,12-/m1/s1

Potential Energy
Epot(MMFF94)=101.292 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 304.306 g/mol
• logS: -0.68343
• SlogP: 0.21849
• Reactive groups: 0

Topological Properties

• Globularity: 0.336385
• Sterimol/B1: 2.14744
• Sterimol/B2: 4.73677
• Sterimol/B3: 4.87829
• Sterimol/B4: 8.21735
• Sterimol/L: 12.3055

Surface and Volume Properties

• Accessible surface: 506.148
• Positive charged surface: 382.972
• Negative charged surface: 123.176
• Volume: 266
• Hydrophobic surface: 246.346
• Hydrophilic surface: 259.802

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 1
• Basic groups: 1
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1