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NCID-ZINC05181004

 MMsINC code: MMs02446330
Type: Ionized
Formula: C9H11FN3O5-
SMILES:   Fc1n(cnc1C(=O)N)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C9H11FN3O5/c10-7-4(8(11)17)12-2-13(7)9-6(16)5(15)3(1-14)18-9/h2-3,5-6,9,14-15H,1H2,(H2,11,17)/q-1/t3-,5+,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.201 g/mol  logS: -0.5305  SlogP: -1.7337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117012  Sterimol/B1: 2.34831  Sterimol/B2: 3.79999  Sterimol/B3: 4.39233
  Sterimol/B4: 4.59473  Sterimol/L: 13.6048 
 
 Surface and Volume Properties
  Accessible surface: 430.415  Positive charged surface: 252.974  Negative charged surface: 177.441  Volume: 204.75
  Hydrophobic surface: 179.192  Hydrophilic surface: 251.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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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Parent related molecule:


MMs02446329
NCID-ZINC05181004