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NCID-ZINC05545351

 MMsINC code: MMs02473655
Type: Neutral
Formula: C10H13N5O5
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1N=C(NC2=O)N
InChI:   InChI=1/C10H13N5O5/c11-10-13-7-3(8(19)14-10)1-12-15(7)9-6(18)5(17)4(2-16)20-9/h1,4-6,9,16-18H,2H2,(H3,11,13,14,19)/t4-,5+,6+,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.244 g/mol  logS: -0.34456  SlogP: -2.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118324  Sterimol/B1: 2.54317  Sterimol/B2: 4.03472  Sterimol/B3: 4.34897
  Sterimol/B4: 6.76537  Sterimol/L: 13.3021 
 
 Surface and Volume Properties
  Accessible surface: 475.407  Positive charged surface: 347.892  Negative charged surface: 127.516  Volume: 228
  Hydrophobic surface: 165.25  Hydrophilic surface: 310.157
 
 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.