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NCID-ZINC02047425

 MMsINC code: MMs02379909
Type: Neutral
Formula: C10H12FN5O3
SMILES:   Fc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1
InChI:   InChI=1/C10H12FN5O3/c11-10-14-8(12)7-9(15-10)16(3-13-7)6-1-4(18)5(2-17)19-6/h3-6,17-18H,1-2H2,(H2,12,14,15)/t4-,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.236 g/mol  logS: -2.26371  SlogP: -0.7162  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645145  Sterimol/B1: 2.20026  Sterimol/B2: 2.79708  Sterimol/B3: 3.43259
  Sterimol/B4: 5.95253  Sterimol/L: 13.7869 
 
 Surface and Volume Properties
  Accessible surface: 460.588  Positive charged surface: 323.429  Negative charged surface: 137.158  Volume: 220.875
  Hydrophobic surface: 206.171  Hydrophilic surface: 254.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.