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NCID-ZINC05340665

 MMsINC code: MMs02453178
Type: Neutral
Formula: C12H16N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c2c1N=CN(N)C2=N)C(=O)N
InChI:   InChI=1/C12H16N6O5/c13-9-6-4(10(14)22)1-17(11(6)16-3-18(9)15)12-8(21)7(20)5(2-19)23-12/h1,3,5,7-8,12-13,19-21H,2,15H2,(H2,14,22)/b13-9+/t5-,7+,8-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=112.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.297 g/mol  logS: -0.73362  SlogP: -2.53153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803645  Sterimol/B1: 2.54614  Sterimol/B2: 4.55181  Sterimol/B3: 4.78565
  Sterimol/B4: 6.40055  Sterimol/L: 14.2007 
 
 Surface and Volume Properties
  Accessible surface: 530.234  Positive charged surface: 366.233  Negative charged surface: 164.001  Volume: 270.75
  Hydrophobic surface: 137.075  Hydrophilic surface: 393.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.