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PUBCHEM-ZINC00487502

 MMsINC code: MMs02692146
Type: Ionized
Formula: C10H11FN5O3-
SMILES:   FC1C([O-])C(OC1CO)n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H11FN5O3/c11-5-4(1-17)19-10(7(5)18)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)/q-1/t4-,5+,7+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.228 g/mol  logS: -1.56043  SlogP: -0.0492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111023  Sterimol/B1: 2.47285  Sterimol/B2: 2.89681  Sterimol/B3: 5.09578
  Sterimol/B4: 5.491  Sterimol/L: 13.8186 
 
 Surface and Volume Properties
  Accessible surface: 442.263  Positive charged surface: 298.566  Negative charged surface: 143.697  Volume: 217.625
  Hydrophobic surface: 172.495  Hydrophilic surface: 269.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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MMs02692145
PUBCHEM-ZINC00487502