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LOPAC-ZINC04475117

 MMsINC code: MMs02126279
Type: Neutral
Formula: C13H16N6O4
SMILES:   O1C(C(=O)NC2CC2)C(O)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C13H16N6O4/c14-10-6-11(16-3-15-10)19(4-17-6)13-8(21)7(20)9(23-13)12(22)18-5-1-2-5/h3-5,7-9,13,20-21H,1-2H2,(H,18,22)(H2,14,15,16)/t7-,8-,9+,13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.309 g/mol  logS: -1.89017  SlogP: -1.5982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436511  Sterimol/B1: 2.49114  Sterimol/B2: 3.3132  Sterimol/B3: 3.9104
  Sterimol/B4: 5.50392  Sterimol/L: 16.8712 
 
 Surface and Volume Properties
  Accessible surface: 540.526  Positive charged surface: 392.59  Negative charged surface: 147.936  Volume: 276.125
  Hydrophobic surface: 216.553  Hydrophilic surface: 323.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02126280
LOPAC-ZINC04475117