SIAL-ZINC04556968

MMsINC code: MMs03922857

• Type: Neutral
• Formula: C₁₁H₁₅N₅O₅
• SMILES: O1C(CO)C(O)C(O)C1n1c2N=C(NC(=O)c2nc1)NC
• InChI: InChI=1/C11H15N5O5/c1-12-11-14-8-5(9(20)15-11)13-3-16(8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15,20)/t4-,6+,7-,10-/m0/s1

Potential Energy
Epot(MMFF94)=60.321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 297.271 g/mol
• logS: -0.55967
• SlogP: -2.4596
• Reactive groups: 0

Topological Properties

• Globularity: 0.0805676
• Sterimol/B1: 2.21642
• Sterimol/B2: 3.05109
• Sterimol/B3: 4.20008
• Sterimol/B4: 7.537
• Sterimol/L: 13.7553

Surface and Volume Properties

• Accessible surface: 492.34
• Positive charged surface: 375.164
• Negative charged surface: 117.176
• Volume: 247.75
• Hydrophobic surface: 223.576
• Hydrophilic surface: 268.764

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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