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PUBCHEM-ZINC05134631

 MMsINC code: MMs03209617
Type: Neutral
Formula: C10H15N3O5
SMILES:   OC1CC(N(C1)C(=O)C1N(N=O)CCC1)C(O)=O
InChI:   InChI=1/C10H15N3O5/c14-6-4-8(10(16)17)12(5-6)9(15)7-2-1-3-13(7)11-18/h6-8,14H,1-5H2,(H,16,17)/t6-,7+,8+/m1/s1

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Potential Energy
Epot(MMFF94)=68.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: -0.5537  SlogP: -0.8214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177938  Sterimol/B1: 2.29072  Sterimol/B2: 4.23194  Sterimol/B3: 5.20618
  Sterimol/B4: 5.87661  Sterimol/L: 11.8643 
 
 Surface and Volume Properties
  Accessible surface: 446.559  Positive charged surface: 288.467  Negative charged surface: 158.092  Volume: 219.625
  Hydrophobic surface: 295.136  Hydrophilic surface: 151.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03209618
PUBCHEM-ZINC05134631