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PUBCHEM-ZINC06761086

 MMsINC code: MMs03854385
Type: Neutral
Formula: C8H18N6O3
SMILES:   OC1C(O)C(N=C(N)N)CC(N=C(N)N)C1O
InChI:   InChI=1/C8H18N6O3/c9-7(10)13-2-1-3(14-8(11)12)5(16)6(17)4(2)15/h2-6,15-17H,1H2,(H4,9,10,13)(H4,11,12,14)/t2-,3-,4-,5-/m1/s1

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Potential Energy
Epot(MMFF94)=1.00562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.271 g/mol  logS: 0.02539  SlogP: -4.2432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211408  Sterimol/B1: 2.31847  Sterimol/B2: 4.21024  Sterimol/B3: 4.72742
  Sterimol/B4: 5.10932  Sterimol/L: 11.7648 
 
 Surface and Volume Properties
  Accessible surface: 455.733  Positive charged surface: 362.042  Negative charged surface: 93.6913  Volume: 217.75
  Hydrophobic surface: 79.1298  Hydrophilic surface: 376.6032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 5  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


MMs03854386
PUBCHEM-ZINC06761086