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NCID-ZINC03872578

 MMsINC code: MMs02381496
Type: Neutral
Formula: C10H12FN5O4
SMILES:   Fc1nc(N)c2ncn(c2n1)C1OC(CO)C(O)C1O
InChI:   InChI=1/C10H12FN5O4/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,14,15)/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.235 g/mol  logS: -1.8594  SlogP: -1.7454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0775071  Sterimol/B1: 2.57953  Sterimol/B2: 3.29372  Sterimol/B3: 3.42008
  Sterimol/B4: 5.56677  Sterimol/L: 12.9882 
 
 Surface and Volume Properties
  Accessible surface: 450.53  Positive charged surface: 312.699  Negative charged surface: 137.831  Volume: 224.875
  Hydrophobic surface: 166.973  Hydrophilic surface: 283.557
 
 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


MMs02381497
NCID-ZINC03872578