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PUBCHEM-ZINC05503529

 MMsINC code: MMs03290240
Type: Neutral
Formula: C8H12N4O4
SMILES:   OCC(NC(=O)Cn1ccnc1[N+](=O)[O-])C
InChI:   InChI=1/C8H12N4O4/c1-6(5-13)10-7(14)4-11-3-2-9-8(11)12(15)16/h2-3,6,13H,4-5H2,1H3,(H,10,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=50.3822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -1.57232  SlogP: -0.4453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962793  Sterimol/B1: 2.36396  Sterimol/B2: 3.47015  Sterimol/B3: 3.98085
  Sterimol/B4: 5.35474  Sterimol/L: 12.7632 
 
 Surface and Volume Properties
  Accessible surface: 428.187  Positive charged surface: 279.984  Negative charged surface: 148.204  Volume: 196.5
  Hydrophobic surface: 213.74  Hydrophilic surface: 214.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.