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PUBCHEM-ZINC05941168

 MMsINC code: MMs03454263
Type: Ionized
Formula: C10H10F2N5O3-
SMILES:   FC1(F)C([O-])C(OC1n1c2ncnc(N)c2nc1)CO
InChI:   InChI=1/C10H10F2N5O3/c11-10(12)6(19)4(1-18)20-9(10)17-3-16-5-7(13)14-2-15-8(5)17/h2-4,6,9,18H,1H2,(H2,13,14,15)/q-1/t4-,6-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.218 g/mol  logS: -1.94008  SlogP: 0.248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0956344  Sterimol/B1: 2.53472  Sterimol/B2: 3.4531  Sterimol/B3: 4.39878
  Sterimol/B4: 5.80555  Sterimol/L: 13.7095 
 
 Surface and Volume Properties
  Accessible surface: 437.055  Positive charged surface: 275.3  Negative charged surface: 161.756  Volume: 220.375
  Hydrophobic surface: 153.145  Hydrophilic surface: 283.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 1  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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Parent related molecule:


MMs03454262
PUBCHEM-ZINC05941168