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NCID-ZINC05180940

 MMsINC code: MMs02446297
Type: Neutral
Formula: C11H13ClN4O4
SMILES:   Clc1cc(nc2n(cnc12)C1OC(CO)C(O)C1O)N
InChI:   InChI=1/C11H13ClN4O4/c12-4-1-6(13)15-10-7(4)14-3-16(10)11-9(19)8(18)5(2-17)20-11/h1,3,5,8-9,11,17-19H,2H2,(H2,13,15)/t5-,8+,9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.702 g/mol  logS: -2.00853  SlogP: -0.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0693837  Sterimol/B1: 3.09172  Sterimol/B2: 3.52103  Sterimol/B3: 4.5708
  Sterimol/B4: 4.65911  Sterimol/L: 13.4929 
 
 Surface and Volume Properties
  Accessible surface: 478.293  Positive charged surface: 312.709  Negative charged surface: 165.584  Volume: 243.75
  Hydrophobic surface: 231.622  Hydrophilic surface: 246.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: no related molecules available.