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PUBCHEM-ZINC05996704

 MMsINC code: MMs03480724
Type: Neutral
Formula: C9H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)C(OC)=N
InChI:   InChI=1/C9H14N4O5/c1-17-7(10)8-11-3-13(12-8)9-6(16)5(15)4(2-14)18-9/h3-6,9-10,14-16H,2H2,1H3/b10-7-/t4-,5-,6-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=109.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.234 g/mol  logS: 0.14371  SlogP: -2.04313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093068  Sterimol/B1: 2.9546  Sterimol/B2: 4.0989  Sterimol/B3: 4.64415
  Sterimol/B4: 4.69332  Sterimol/L: 14.2109 
 
 Surface and Volume Properties
  Accessible surface: 480.646  Positive charged surface: 359.793  Negative charged surface: 120.852  Volume: 221.375
  Hydrophobic surface: 233.8  Hydrophilic surface: 246.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03480725
PUBCHEM-ZINC05996704