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NCID-ZINC05766515

 MMsINC code: MMs02496883
Type: Neutral
Formula: C10H14FN3O4
SMILES:   FC1=CN(C2OC(CO)C(OC)C2)C(=O)N=C1N
InChI:   InChI=1/C10H14FN3O4/c1-17-6-2-8(18-7(6)4-15)14-3-5(11)9(12)13-10(14)16/h3,6-8,15H,2,4H2,1H3,(H2,12,13,16)/t6-,7+,8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.237 g/mol  logS: -1.21114  SlogP: -0.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758088  Sterimol/B1: 2.32089  Sterimol/B2: 2.42338  Sterimol/B3: 4.46994
  Sterimol/B4: 7.29756  Sterimol/L: 13.2528 
 
 Surface and Volume Properties
  Accessible surface: 452.333  Positive charged surface: 325.56  Negative charged surface: 126.773  Volume: 218.875
  Hydrophobic surface: 258.541  Hydrophilic surface: 193.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.