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PUBCHEM-ZINC05161646

 MMsINC code: MMs03217095
Type: Neutral
Formula: C11H14N4O4
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]c2c(ncnc2N)c1
InChI:   InChI=1/C11H14N4O4/c12-11-7-4(13-3-14-11)1-5(15-7)10-9(18)8(17)6(2-16)19-10/h1,3,6,8-10,15-18H,2H2,(H2,12,13,14)/t6-,8-,9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=54.7427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.257 g/mol  logS: -0.38892  SlogP: -1.2104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0781398  Sterimol/B1: 2.87413  Sterimol/B2: 3.11471  Sterimol/B3: 3.65878
  Sterimol/B4: 5.58991  Sterimol/L: 13.3094 
 
 Surface and Volume Properties
  Accessible surface: 462.226  Positive charged surface: 336.965  Negative charged surface: 125.261  Volume: 228.625
  Hydrophobic surface: 151.622  Hydrophilic surface: 310.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.