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ACROSORGANICS-ZINC01511136

 MMsINC code: MMs00008813
Type: Neutral
Formula: C4H8N6
SMILES:   n1c(N)c(N)c(nc1N)N
InChI:   InChI=1/C4H8N6/c5-1-2(6)9-4(8)10-3(1)7/h5H2,(H6,6,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.40204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.15 g/mol  logS: -0.39552  SlogP: -1.1946  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.32928e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.09972  Sterimol/B3: 4.5527
  Sterimol/B4: 4.553  Sterimol/L: 9.37428 
 
 Surface and Volume Properties
  Accessible surface: 298.646  Positive charged surface: 231.34  Negative charged surface: 67.3064  Volume: 122.25
  Hydrophobic surface: 9.0736  Hydrophilic surface: 289.5724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.