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NCID-ZINC05179537

 MMsINC code: MMs02445959
Type: Neutral
Formula: C12H15ClN6O4
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)C)C1O
InChI:   InChI=1/C12H15ClN6O4/c1-4(21)16-6-5(2-20)23-11(8(6)22)19-3-15-7-9(14)17-12(13)18-10(7)19/h3,5-6,8,11,20,22H,2H2,1H3,(H,16,21)(H2,14,17,18)/t5-,6-,8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.743 g/mol  logS: -2.68118  SlogP: -1.0873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199957  Sterimol/B1: 2.13877  Sterimol/B2: 3.27943  Sterimol/B3: 4.7721
  Sterimol/B4: 7.82588  Sterimol/L: 13.2276 
 
 Surface and Volume Properties
  Accessible surface: 529.496  Positive charged surface: 325.586  Negative charged surface: 203.91  Volume: 278.125
  Hydrophobic surface: 268.991  Hydrophilic surface: 260.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.