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PUBCHEM-ZINC02011821

 MMsINC code: MMs02849704
Type: Ionized
Formula: C10H10ClFN5O3-
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CO)C([O-])C1F
InChI:   InChI=1/C10H10ClFN5O3/c11-10-15-7(13)5-8(16-10)17(2-14-5)9-4(12)6(19)3(1-18)20-9/h2-4,6,9,18H,1H2,(H2,13,15,16)/q-1/t3-,4+,6-,9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.673 g/mol  logS: -2.89646  SlogP: 0.6042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590816  Sterimol/B1: 2.30641  Sterimol/B2: 2.86332  Sterimol/B3: 3.32526
  Sterimol/B4: 6.93538  Sterimol/L: 13.4002 
 
 Surface and Volume Properties
  Accessible surface: 464.306  Positive charged surface: 252.025  Negative charged surface: 212.281  Volume: 230.75
  Hydrophobic surface: 222.481  Hydrophilic surface: 241.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02849703
PUBCHEM-ZINC02011821