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NCID-ZINC05208675

 MMsINC code: MMs02449120
Type: Neutral
Formula: C13H20N6O4
SMILES:   O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2NCCCC
InChI:   InChI=1/C13H20N6O4/c1-2-3-4-14-11-8-12(16-6-15-11)19(18-17-8)13-10(22)9(21)7(5-20)23-13/h6-7,9-10,13,20-22H,2-5H2,1H3,(H,14,15,16)/t7-,9+,10+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.341 g/mol  logS: -1.43454  SlogP: -0.8597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038927  Sterimol/B1: 3.04274  Sterimol/B2: 3.23098  Sterimol/B3: 3.84814
  Sterimol/B4: 6.56389  Sterimol/L: 17.9567 
 
 Surface and Volume Properties
  Accessible surface: 574.276  Positive charged surface: 428.947  Negative charged surface: 145.329  Volume: 289.625
  Hydrophobic surface: 278.689  Hydrophilic surface: 295.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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


MMs02449121
NCID-ZINC05208675