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NCID-ZINC05215243

 MMsINC code: MMs02449438
Type: Neutral
Formula: C12H16ClN7O4
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(CO)C(NC(=O)NC)C1O
InChI:   InChI=1/C12H16ClN7O4/c1-15-12(23)17-5-4(2-21)24-10(7(5)22)20-3-16-6-8(14)18-11(13)19-9(6)20/h3-5,7,10,21-22H,2H2,1H3,(H2,14,18,19)(H2,15,17,23)/t4-,5+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.758 g/mol  logS: -2.51504  SlogP: -1.2944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.113291  Sterimol/B1: 2.3959  Sterimol/B2: 4.14966  Sterimol/B3: 4.86269
  Sterimol/B4: 6.22453  Sterimol/L: 16.0197 
 
 Surface and Volume Properties
  Accessible surface: 560.781  Positive charged surface: 385.589  Negative charged surface: 175.192  Volume: 289.875
  Hydrophobic surface: 285.38  Hydrophilic surface: 275.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.