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NCID-ZINC01580433

 MMsINC code: MMs02238035
Type: Neutral
Formula: C8H12N4O4
SMILES:   OC(=O)C(N)CCCn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C8H12N4O4/c9-6(7(13)14)2-1-4-11-5-3-10-8(11)12(15)16/h3,5-6H,1-2,4,9H2,(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=51.6865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -1.36582  SlogP: 0.2498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.083822  Sterimol/B1: 2.42539  Sterimol/B2: 3.03512  Sterimol/B3: 3.85666
  Sterimol/B4: 5.78036  Sterimol/L: 13.0764 
 
 Surface and Volume Properties
  Accessible surface: 425.697  Positive charged surface: 259.371  Negative charged surface: 166.325  Volume: 195.25
  Hydrophobic surface: 164.133  Hydrophilic surface: 261.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.