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ALFAAESAR-ZINC00010571

 MMsINC code: MMs00019216
Type: Neutral
Formula: C7H15N3O
SMILES:   O=C(NC1CCCCC1)NN
InChI:   InChI=1/C7H15N3O/c8-10-7(11)9-6-4-2-1-3-5-6/h6H,1-5,8H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.217 g/mol  logS: -1.16139  SlogP: 0.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101807  Sterimol/B1: 2.67822  Sterimol/B2: 3.47536  Sterimol/B3: 3.54207
  Sterimol/B4: 3.57889  Sterimol/L: 11.6885 
 
 Surface and Volume Properties
  Accessible surface: 361.852  Positive charged surface: 275.872  Negative charged surface: 85.9799  Volume: 158.625
  Hydrophobic surface: 212.258  Hydrophilic surface: 149.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.