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PUBCHEM-ZINC06487353

 MMsINC code: MMs03762194
Type: Ionized
Formula: C9H10N5O3-
SMILES:   OC(C(NC1=NC=NC2=NC=NC12)C(=O)[O-])C
InChI:   InChI=1/C9H11N5O3/c1-4(15)5(9(16)17)14-8-6-7(11-2-10-6)12-3-13-8/h2-6,15H,1H3,(H,16,17)(H,10,11,12,13,14)/p-1/t4-,5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.211 g/mol  logS: -1.77532  SlogP: -2.6753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198746  Sterimol/B1: 2.58877  Sterimol/B2: 2.78364  Sterimol/B3: 4.31131
  Sterimol/B4: 6.05337  Sterimol/L: 11.3123 
 
 Surface and Volume Properties
  Accessible surface: 404.376  Positive charged surface: 250.495  Negative charged surface: 153.881  Volume: 199.375
  Hydrophobic surface: 141.131  Hydrophilic surface: 263.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs03762193
PUBCHEM-ZINC06487353