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NCID-ZINC04994303

 MMsINC code: MMs02425557
Type: Neutral
Formula: C11H13FN4O4
SMILES:   Fc1nc(c2ncn(c2n1)C1OC(CO)C(O)C1O)C
InChI:   InChI=1/C11H13FN4O4/c1-4-6-9(15-11(12)14-4)16(3-13-6)10-8(19)7(18)5(2-17)20-10/h3,5,7-8,10,17-19H,2H2,1H3/t5-,7+,8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.247 g/mol  logS: -2.14065  SlogP: -1.01918  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0776228  Sterimol/B1: 2.53101  Sterimol/B2: 2.73292  Sterimol/B3: 3.9881
  Sterimol/B4: 5.96142  Sterimol/L: 13.2437 
 
 Surface and Volume Properties
  Accessible surface: 463.017  Positive charged surface: 313.964  Negative charged surface: 149.053  Volume: 232.125
  Hydrophobic surface: 259.382  Hydrophilic surface: 203.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02425558
NCID-ZINC04994303