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PUBCHEM-ZINC04824726

 MMsINC code: MMs03175834
Type: Neutral
Formula: C15H20N4O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2cc1)(OCC)C)CO
InChI:   InChI=1/C15H20N4O5/c1-3-21-15(2)23-10-9(6-20)22-14(11(10)24-15)19-5-4-8-12(16)17-7-18-13(8)19/h4-5,7,9-11,14,20H,3,6H2,1-2H3,(H2,16,17,18)/t9-,10+,11+,14-,15+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=368.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.348 g/mol  logS: -3.05362  SlogP: 0.4929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266411  Sterimol/B1: 2.31988  Sterimol/B2: 4.61063  Sterimol/B3: 5.61674
  Sterimol/B4: 6.09019  Sterimol/L: 11.9315 
 
 Surface and Volume Properties
  Accessible surface: 485.645  Positive charged surface: 375.187  Negative charged surface: 107.661  Volume: 285.375
  Hydrophobic surface: 264.595  Hydrophilic surface: 221.05
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.