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NCID-ZINC04707206

 MMsINC code: MMs02395319
Type: Neutral
Formula: C13H14N6O3
SMILES:   O(C(=O)c1ccc(Nc2nc(nc(N)c2N=O)N)cc1)CC
InChI:   InChI=1/C13H14N6O3/c1-2-22-12(20)7-3-5-8(6-4-7)16-11-9(19-21)10(14)17-13(15)18-11/h3-6H,2H2,1H3,(H5,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.294 g/mol  logS: -3.73996  SlogP: 1.9592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189312  Sterimol/B1: 2.53213  Sterimol/B2: 3.47063  Sterimol/B3: 3.87866
  Sterimol/B4: 5.36267  Sterimol/L: 17.9462 
 
 Surface and Volume Properties
  Accessible surface: 541.107  Positive charged surface: 344.846  Negative charged surface: 196.261  Volume: 265
  Hydrophobic surface: 286.003  Hydrophilic surface: 255.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.