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NCID-ZINC05202869

 MMsINC code: MMs02448445
Type: Neutral
Formula: C12H14ClN5O5
SMILES:   Clc1nc(N)c2c(n1)n(cc2C(=O)N)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H14ClN5O5/c13-12-16-8(14)5-3(9(15)22)1-18(10(5)17-12)11-7(21)6(20)4(2-19)23-11/h1,4,6-7,11,19-21H,2H2,(H2,15,22)(H2,14,16,17)/t4-,6+,7+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.727 g/mol  logS: -2.89359  SlogP: -1.5272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100415  Sterimol/B1: 3.46992  Sterimol/B2: 4.3968  Sterimol/B3: 4.62409
  Sterimol/B4: 7.57104  Sterimol/L: 13.8145 
 
 Surface and Volume Properties
  Accessible surface: 533.327  Positive charged surface: 333.404  Negative charged surface: 194.712  Volume: 274.5
  Hydrophobic surface: 204.633  Hydrophilic surface: 328.694
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.