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NCID-ZINC05202872

 MMsINC code: MMs02448450
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)=87.008 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: 0.0804333  Sterimol/B1: 3.06429  Sterimol/B2: 3.62686  Sterimol/B3: 4.9061
  Sterimol/B4: 7.15072  Sterimol/L: 12.8941 
 
 Surface and Volume Properties
  Accessible surface: 518.563  Positive charged surface: 312.466  Negative charged surface: 201.544  Volume: 271.375
  Hydrophobic surface: 185.187  Hydrophilic surface: 333.376
 
 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.