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NCID-ZINC04775748

 MMsINC code: MMs02404283
Type: Neutral
Formula: C17H17N5O4
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)c1ccccc1)CO
InChI:   InChI=1/C17H17N5O4/c18-14-11-15(20-7-19-14)22(8-21-11)16-13-12(10(6-23)24-16)25-17(26-13)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16-17,23H,6H2,(H2,18,19,20)/t10-,12+,13+,16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.354 g/mol  logS: -3.45051  SlogP: 0.972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15352  Sterimol/B1: 2.43292  Sterimol/B2: 3.71644  Sterimol/B3: 3.76083
  Sterimol/B4: 9.68871  Sterimol/L: 13.7955 
 
 Surface and Volume Properties
  Accessible surface: 572.77  Positive charged surface: 400.383  Negative charged surface: 172.387  Volume: 313
  Hydrophobic surface: 338.681  Hydrophilic surface: 234.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.