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NCID-ZINC05045682

 MMsINC code: MMs02431243
Type: Neutral
Formula: C11H14ClN5O3
SMILES:   Clc1nc(nc2n(cnc12)C1CC(CO)C(O)C1O)N
InChI:   InChI=1/C11H14ClN5O3/c12-9-6-10(16-11(13)15-9)17(3-14-6)5-1-4(2-18)7(19)8(5)20/h3-5,7-8,18-20H,1-2H2,(H2,13,15,16)/t4-,5+,7+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.718 g/mol  logS: -2.55344  SlogP: -0.5675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131617  Sterimol/B1: 2.92162  Sterimol/B2: 3.57712  Sterimol/B3: 4.24782
  Sterimol/B4: 5.98411  Sterimol/L: 14.4118 
 
 Surface and Volume Properties
  Accessible surface: 494.921  Positive charged surface: 327.685  Negative charged surface: 167.236  Volume: 246.375
  Hydrophobic surface: 229.907  Hydrophilic surface: 265.014
 
 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.