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NCID-ZINC05431339

 MMsINC code: MMs02460995
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+/m1/s1

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Potential Energy
Epot(MMFF94)=141.908 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: 0.192294  Sterimol/B1: 2.44454  Sterimol/B2: 3.72146  Sterimol/B3: 5.33508
  Sterimol/B4: 7.69896  Sterimol/L: 14.689 
 
 Surface and Volume Properties
  Accessible surface: 573.577  Positive charged surface: 436.889  Negative charged surface: 133.346  Volume: 314.125
  Hydrophobic surface: 288.113  Hydrophilic surface: 285.464
 
 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.