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NCID-ZINC01769034

 MMsINC code: MMs02370717
Type: Neutral
Formula: C8H11N5
SMILES:   n1cnc2n(ncc2c1N)C(C)C
InChI:   InChI=1/C8H11N5/c1-5(2)13-8-6(3-12-13)7(9)10-4-11-8/h3-5H,1-2H3,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.211 g/mol  logS: -1.91553  SlogP: 1.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112419  Sterimol/B1: 2.37459  Sterimol/B2: 4.04447  Sterimol/B3: 4.8407
  Sterimol/B4: 4.87464  Sterimol/L: 11.407 
 
 Surface and Volume Properties
  Accessible surface: 374.223  Positive charged surface: 281.563  Negative charged surface: 87.0409  Volume: 172.125
  Hydrophobic surface: 192.499  Hydrophilic surface: 181.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.