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PUBCHEM-ZINC05117619

 MMsINC code: MMs03205187
Type: Neutral
Formula: C10H16N4O3
SMILES:   OC(CN1CCCC1)Cn1ccnc1[N+](=O)[O-]
InChI:   InChI=1/C10H16N4O3/c15-9(7-12-4-1-2-5-12)8-13-6-3-11-10(13)14(16)17/h3,6,9,15H,1-2,4-5,7-8H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.263 g/mol  logS: -1.52281  SlogP: 0.5144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0929927  Sterimol/B1: 2.50903  Sterimol/B2: 3.28453  Sterimol/B3: 4.22257
  Sterimol/B4: 5.50155  Sterimol/L: 13.6998 
 
 Surface and Volume Properties
  Accessible surface: 449.882  Positive charged surface: 311.595  Negative charged surface: 138.288  Volume: 221
  Hydrophobic surface: 298.494  Hydrophilic surface: 151.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03205188
PUBCHEM-ZINC05117619