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PUBCHEM-ZINC05605866

 MMsINC code: MMs03322762
Type: Neutral
Formula: C7H12N4O4
SMILES:   O(C(=O)C1NC(=NCCC1)N[N+](=O)[O-])C
InChI:   InChI=1/C7H12N4O4/c1-15-6(12)5-3-2-4-8-7(9-5)10-11(13)14/h5H,2-4H2,1H3,(H2,8,9,10)/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.197 g/mol  logS: -1.53228  SlogP: -0.9513  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901507  Sterimol/B1: 2.75084  Sterimol/B2: 3.30593  Sterimol/B3: 4.14236
  Sterimol/B4: 5.52607  Sterimol/L: 12.505 
 
 Surface and Volume Properties
  Accessible surface: 403.271  Positive charged surface: 272.906  Negative charged surface: 130.366  Volume: 181
  Hydrophobic surface: 228.499  Hydrophilic surface: 174.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.