PUBCHEM-ZINC06622444

MMsINC code: MMs03826362

• Type: Neutral
• Formula: C₁₁H₁₇N₅O₄
• SMILES: O=C1N(CC(O)=O)C(NC1Cc1[nH]cnc1)C(N)CO
• InChI: InChI=1/C11H17N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7-8,10,15,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,8-,10-/m1/s1

Potential Energy
Epot(MMFF94)=57.2795 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 283.288 g/mol
• logS: 0.4752
• SlogP: -2.51713
• Reactive groups: 0

Topological Properties

• Globularity: 0.119619
• Sterimol/B1: 2.66098
• Sterimol/B2: 3.13424
• Sterimol/B3: 4.15916
• Sterimol/B4: 7.54367
• Sterimol/L: 13.7242

Surface and Volume Properties

• Accessible surface: 491.114
• Positive charged surface: 368.746
• Negative charged surface: 122.368
• Volume: 250.875
• Hydrophobic surface: 220.825
• Hydrophilic surface: 270.289

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1