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NCID-ZINC05478906

 MMsINC code: MMs02464964
Type: Neutral
Formula: C10H12N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]c2N=CNC(=O)c2n1
InChI:   InChI=1/C10H12N4O5/c15-1-3-5(16)6(17)7(19-3)9-13-4-8(14-9)11-2-12-10(4)18/h2-3,5-7,15-17H,1H2,(H2,11,12,13,14,18)/t3-,5+,6-,7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.229 g/mol  logS: -0.64537  SlogP: -1.9376  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707098  Sterimol/B1: 2.85882  Sterimol/B2: 3.37186  Sterimol/B3: 3.7621
  Sterimol/B4: 6.23548  Sterimol/L: 13.2654 
 
 Surface and Volume Properties
  Accessible surface: 455.482  Positive charged surface: 318.144  Negative charged surface: 137.338  Volume: 215.875
  Hydrophobic surface: 151.481  Hydrophilic surface: 304.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.