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NCID-ZINC04429592

 MMsINC code: MMs02387570
Type: Neutral
Formula: C7H11N5O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(C)C)C
InChI:   InChI=1/C7H11N5O2/c1-4-5(12(13)14)6(8)10-7(9-4)11(2)3/h1-3H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.198 g/mol  logS: -1.95265  SlogP: 0.34142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429072  Sterimol/B1: 2.27179  Sterimol/B2: 2.86432  Sterimol/B3: 2.86497
  Sterimol/B4: 7.00653  Sterimol/L: 11.1991 
 
 Surface and Volume Properties
  Accessible surface: 393.293  Positive charged surface: 281.534  Negative charged surface: 111.759  Volume: 176.875
  Hydrophobic surface: 234.232  Hydrophilic surface: 159.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.