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NCID-ZINC04983130

 MMsINC code: MMs02423573
Type: Neutral
Formula: C10H16ClN5O3
SMILES:   Clc1nc(nc(NC2CC(CO)C(O)C2O)c1N)N
InChI:   InChI=1/C10H16ClN5O3/c11-8-5(12)9(16-10(13)15-8)14-4-1-3(2-17)6(18)7(4)19/h3-4,6-7,17-19H,1-2,12H2,(H3,13,14,15,16)/t3-,4-,6+,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.723 g/mol  logS: -1.30383  SlogP: -1.1911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132796  Sterimol/B1: 2.61854  Sterimol/B2: 4.08132  Sterimol/B3: 5.09391
  Sterimol/B4: 5.14249  Sterimol/L: 14.3641 
 
 Surface and Volume Properties
  Accessible surface: 494.032  Positive charged surface: 345.802  Negative charged surface: 148.23  Volume: 242.625
  Hydrophobic surface: 211.382  Hydrophilic surface: 282.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.