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PUBCHEM-ZINC00568640

 MMsINC code: MMs02705497
Type: Neutral
Formula: C11H17N5O2
SMILES:   O=C(NC1CCCCC1)c1nc[nH]c1C(=O)NN
InChI:   InChI=1/C11H17N5O2/c12-16-11(18)9-8(13-6-14-9)10(17)15-7-4-2-1-3-5-7/h6-7H,1-5,12H2,(H,13,14)(H,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.29 g/mol  logS: -2.14426  SlogP: 0.0757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053828  Sterimol/B1: 2.49813  Sterimol/B2: 2.94954  Sterimol/B3: 3.67008
  Sterimol/B4: 7.19048  Sterimol/L: 14.6202 
 
 Surface and Volume Properties
  Accessible surface: 471.393  Positive charged surface: 367.759  Negative charged surface: 103.634  Volume: 232.25
  Hydrophobic surface: 278.503  Hydrophilic surface: 192.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.