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LOPAC-ZINC03995996

 MMsINC code: MMs02126163
Type: Neutral
Formula: C15H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NC3CCCC3)c2nc1
InChI:   InChI=1/C15H21N5O4/c21-5-9-11(22)12(23)15(24-9)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-23H,1-5H2,(H,16,17,19)/t9-,11-,12-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.364 g/mol  logS: -1.99418  SlogP: -0.1122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437949  Sterimol/B1: 2.51226  Sterimol/B2: 2.58252  Sterimol/B3: 4.25872
  Sterimol/B4: 7.26511  Sterimol/L: 17.1831 
 
 Surface and Volume Properties
  Accessible surface: 579.734  Positive charged surface: 467.662  Negative charged surface: 112.071  Volume: 304.875
  Hydrophobic surface: 349.617  Hydrophilic surface: 230.117
 
 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


MMs02126164
LOPAC-ZINC03995996