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PUBCHEM-ZINC05647568

 MMsINC code: MMs03334380
Type: Neutral
Formula: C6H9N3O2
SMILES:   OC(=O)C(N)Cc1[nH]ccn1
InChI:   InChI=1/C6H9N3O2/c7-4(6(10)11)3-5-8-1-2-9-5/h1-2,4H,3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.157 g/mol  logS: 0.45685  SlogP: -0.63593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143897  Sterimol/B1: 2.80933  Sterimol/B2: 3.15405  Sterimol/B3: 3.25054
  Sterimol/B4: 3.3545  Sterimol/L: 11.2006 
 
 Surface and Volume Properties
  Accessible surface: 343.156  Positive charged surface: 243.159  Negative charged surface: 99.997  Volume: 141.125
  Hydrophobic surface: 132.117  Hydrophilic surface: 211.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.