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NCID-ZINC05082175

 MMsINC code: MMs02437951
Type: Neutral
Formula: C11H16N6O6
SMILES:   O1C(CO)C(O)C(O)C1N1C=2N=C(N)N(N)C(=O)C=2N(C)C1=O
InChI:   InChI=1/C11H16N6O6/c1-15-4-7(14-10(12)17(13)8(4)21)16(11(15)22)9-6(20)5(19)3(2-18)23-9/h3,5-6,9,18-20H,2,13H2,1H3,(H2,12,14)/t3-,5+,6+,9-/m0/s1

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Potential Energy
Epot(MMFF94)=101.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.285 g/mol  logS: -0.52929  SlogP: -4.0075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822513  Sterimol/B1: 2.43111  Sterimol/B2: 3.2771  Sterimol/B3: 3.57503
  Sterimol/B4: 8.27164  Sterimol/L: 12.4267 
 
 Surface and Volume Properties
  Accessible surface: 507.256  Positive charged surface: 402.581  Negative charged surface: 104.675  Volume: 265.625
  Hydrophobic surface: 180.498  Hydrophilic surface: 326.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.