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NCID-ZINC01625381

 MMsINC code: MMs02272126
Type: Neutral
Formula: C6H15N5O2
SMILES:   OC(=O)C(N)CCCNC(NN)=N
InChI:   InChI=1/C6H15N5O2/c7-4(5(12)13)2-1-3-10-6(8)11-9/h4H,1-3,7,9H2,(H,12,13)(H3,8,10,11)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.219 g/mol  logS: 0.01825  SlogP: -1.83383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045379  Sterimol/B1: 2.79242  Sterimol/B2: 2.89705  Sterimol/B3: 3.09454
  Sterimol/B4: 3.87907  Sterimol/L: 14.3294 
 
 Surface and Volume Properties
  Accessible surface: 411.518  Positive charged surface: 300.312  Negative charged surface: 111.206  Volume: 174.625
  Hydrophobic surface: 100.755  Hydrophilic surface: 310.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.