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PUBCHEM-ZINC06494228

 MMsINC code: MMs03767104
Type: Neutral
Formula: C6H10N4O3
SMILES:   OC1C(n2nnnc2C1O)C(O)C
InChI:   InChI=1/C6H10N4O3/c1-2(11)3-4(12)5(13)6-7-8-9-10(3)6/h2-5,11-13H,1H3/t2-,3-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=60.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.171 g/mol  logS: 1.09672  SlogP: -1.8061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138815  Sterimol/B1: 2.76439  Sterimol/B2: 3.14487  Sterimol/B3: 4.2065
  Sterimol/B4: 4.38959  Sterimol/L: 10.1626 
 
 Surface and Volume Properties
  Accessible surface: 342.626  Positive charged surface: 209.367  Negative charged surface: 99.6818  Volume: 153.5
  Hydrophobic surface: 155.656  Hydrophilic surface: 186.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03767105
PUBCHEM-ZINC06494228