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NCID-ZINC05049551

 MMsINC code: MMs02433304
Type: Ionized
Formula: C12H15FN5O4-
SMILES:   Fc1nc(N(C)C)c2ncn(c2n1)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C12H15FN5O4/c1-17(2)9-6-10(16-12(13)15-9)18(4-14-6)11-8(21)7(20)5(3-19)22-11/h4-5,7-8,11,19-20H,3H2,1-2H3/q-1/t5-,7+,8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.281 g/mol  logS: -2.13745  SlogP: -0.8234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0604473  Sterimol/B1: 3.1202  Sterimol/B2: 4.24944  Sterimol/B3: 4.70916
  Sterimol/B4: 4.84204  Sterimol/L: 15.3079 
 
 Surface and Volume Properties
  Accessible surface: 509.057  Positive charged surface: 373.459  Negative charged surface: 135.598  Volume: 263
  Hydrophobic surface: 332.153  Hydrophilic surface: 176.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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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MMs02433303
NCID-ZINC05049551