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NCID-ZINC01578172

 MMsINC code: MMs02236293
Type: Neutral
Formula: C7H14N4O2
SMILES:   O=[N+]([O-])NC(=N)N1CCCCCC1
InChI:   InChI=1/C7H14N4O2/c8-7(9-11(12)13)10-5-3-1-2-4-6-10/h1-6H2,(H2,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.13505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.215 g/mol  logS: -1.52765  SlogP: 0.57847  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.175442  Sterimol/B1: 3.104  Sterimol/B2: 3.28362  Sterimol/B3: 3.61467
  Sterimol/B4: 4.53601  Sterimol/L: 10.7472 
 
 Surface and Volume Properties
  Accessible surface: 364.398  Positive charged surface: 230.358  Negative charged surface: 134.04  Volume: 172.375
  Hydrophobic surface: 209.873  Hydrophilic surface: 154.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.