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NCID-ZINC05573010

 MMsINC code: MMs02476558
Type: Neutral
Formula: C10H11N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2-c3ncnn3N=Nc12
InChI:   InChI=1/C10H11N7O4/c18-2-5-6(19)7(20)10(21-5)16-9-4(1-12-16)8-11-3-13-17(8)15-14-9/h1,3,5-7,10,18-20H,2H2/t5-,6+,7+,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.243 g/mol  logS: -1.09865  SlogP: -1.291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649257  Sterimol/B1: 2.59503  Sterimol/B2: 2.73569  Sterimol/B3: 3.89005
  Sterimol/B4: 6.07412  Sterimol/L: 14.4689 
 
 Surface and Volume Properties
  Accessible surface: 471.791  Positive charged surface: 304.13  Negative charged surface: 167.661  Volume: 234
  Hydrophobic surface: 204.577  Hydrophilic surface: 267.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 9  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


MMs02476559
NCID-ZINC05573010