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NCID-ZINC05125207

 MMsINC code: MMs02444316
Type: Neutral
Formula: C14H20N6O4
SMILES:   O1C(CO)C(CC(=O)N)C(O)C1n1c2ncnc(N(C)C)c2nc1
InChI:   InChI=1/C14H20N6O4/c1-19(2)12-10-13(17-5-16-12)20(6-18-10)14-11(23)7(3-9(15)22)8(4-21)24-14/h5-8,11,14,21,23H,3-4H2,1-2H3,(H2,15,22)/t7-,8+,11+,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.352 g/mol  logS: -1.60856  SlogP: -1.27  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049712  Sterimol/B1: 2.21298  Sterimol/B2: 4.09146  Sterimol/B3: 4.54936
  Sterimol/B4: 6.12901  Sterimol/L: 15.9729 
 
 Surface and Volume Properties
  Accessible surface: 545.616  Positive charged surface: 450.292  Negative charged surface: 95.3247  Volume: 296.375
  Hydrophobic surface: 289.876  Hydrophilic surface: 255.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.