PUBCHEM-ZINC05431342

MMsINC code: MMs03267996

• Type: Neutral
• Formula: C₁₂H₁₇N₅O₅
• SMILES: OC(=O)CNC(=O)C(NC(=O)CNC(=O)C)CC1N=CN=C1
• InChI: InChI=1/C12H17N5O5/c1-7(18)14-4-10(19)17-9(2-8-3-13-6-16-8)12(22)15-5-11(20)21/h3,6,8-9H,2,4-5H2,1H3,(H,14,18)(H,15,22)(H,17,19)(H,20,21)/t8-,9-/m0/s1

Potential Energy
Epot(MMFF94)=61.72 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 311.298 g/mol
• logS: -0.96774
• SlogP: -2.3205
• Reactive groups: 0

Topological Properties

• Globularity: 0.0579786
• Sterimol/B1: 2.56922
• Sterimol/B2: 3.32093
• Sterimol/B3: 4.48309
• Sterimol/B4: 6.81213
• Sterimol/L: 17.596

Surface and Volume Properties

• Accessible surface: 562.586
• Positive charged surface: 390.119
• Negative charged surface: 172.468
• Volume: 273.625
• Hydrophobic surface: 237.178
• Hydrophilic surface: 325.408

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• 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