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NCID-ZINC05431335

 MMsINC code: MMs02460992
Type: Neutral
Formula: C16H20N6O4
SMILES:   O1C(C2OC(OC2C1n1c2ncnc3N(N=C(N)c(c23)c1)C)(C)C)CO
InChI:   InChI=1/C16H20N6O4/c1-16(2)25-10-8(5-23)24-15(11(10)26-16)22-4-7-9-13(18-6-19-14(9)22)21(3)20-12(7)17/h4,6,8,10-11,15,23H,5H2,1-3H3,(H2,17,20)/t8-,10+,11+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.374 g/mol  logS: -3.43226  SlogP: 0.0067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195489  Sterimol/B1: 2.28177  Sterimol/B2: 3.603  Sterimol/B3: 6.78612
  Sterimol/B4: 6.92926  Sterimol/L: 14.655 
 
 Surface and Volume Properties
  Accessible surface: 580.186  Positive charged surface: 446.877  Negative charged surface: 127.746  Volume: 318
  Hydrophobic surface: 311.146  Hydrophilic surface: 269.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.