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NCID-ZINC05208880

 MMsINC code: MMs02449341
Type: Neutral
Formula: C14H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCC)c2nc1
InChI:   InChI=1/C14H21N5O4/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17)/t8-,10+,11-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.353 g/mol  logS: -2.08246  SlogP: -0.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372817  Sterimol/B1: 3.0302  Sterimol/B2: 3.38154  Sterimol/B3: 3.61311
  Sterimol/B4: 6.67992  Sterimol/L: 17.9499 
 
 Surface and Volume Properties
  Accessible surface: 572.781  Positive charged surface: 458.824  Negative charged surface: 113.958  Volume: 292.875
  Hydrophobic surface: 309.291  Hydrophilic surface: 263.49
 
 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: no related molecules available.