LOPAC-ZINC04245632

MMsINC code: MMs02126191

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₄
• SMILES: O1C(CO)C(O)C(O)C1n1c2ncnc(NC)c2nc1
• InChI: InChI=1/C11H15N5O4/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11,17-19H,2H2,1H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1

Potential Energy
Epot(MMFF94)=82.9417 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 281.272 g/mol
• logS: -1.03826
• SlogP: -1.425
• Reactive groups: 0

Topological Properties

• Globularity: 0.0440046
• Sterimol/B1: 2.89766
• Sterimol/B2: 3.15802
• Sterimol/B3: 3.70017
• Sterimol/B4: 5.01397
• Sterimol/L: 15.0143

Surface and Volume Properties

• Accessible surface: 495.42
• Positive charged surface: 415.21
• Negative charged surface: 80.2097
• Volume: 242.625
• Hydrophobic surface: 249.175
• Hydrophilic surface: 246.245

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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