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PUBCHEM-ZINC05114539

 MMsINC code: MMs03202677
Type: Neutral
Formula: C14H16N4O5
SMILES:   OC1c2n(c3c(C(=O)C(=N)C(C)C3=O)c2COC(=O)N)CC1N
InChI:   InChI=1/C14H16N4O5/c1-4-8(16)13(21)7-5(3-23-14(17)22)9-12(20)6(15)2-18(9)10(7)11(4)19/h4,6,12,16,20H,2-3,15H2,1H3,(H2,17,22)/b16-8-/t4-,6+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=64.5158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.305 g/mol  logS: -1.34257  SlogP: 0.12087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141421  Sterimol/B1: 2.36423  Sterimol/B2: 4.4054  Sterimol/B3: 5.51248
  Sterimol/B4: 5.64481  Sterimol/L: 11.9955 
 
 Surface and Volume Properties
  Accessible surface: 527.528  Positive charged surface: 350.958  Negative charged surface: 176.57  Volume: 273.625
  Hydrophobic surface: 169.184  Hydrophilic surface: 358.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules


MMs03202678
PUBCHEM-ZINC05114539