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NCID-ZINC05340663

 MMsINC code: MMs02453175
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)=121.28 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: 0.0913092  Sterimol/B1: 3.26559  Sterimol/B2: 4.48256  Sterimol/B3: 4.76503
  Sterimol/B4: 6.4709  Sterimol/L: 14.2201 
 
 Surface and Volume Properties
  Accessible surface: 527.357  Positive charged surface: 375.11  Negative charged surface: 152.246  Volume: 270
  Hydrophobic surface: 145.005  Hydrophilic surface: 382.352
 
 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.