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ACROSORGANICS-ZINC02169830

 MMsINC code: MMs00013144
Type: Ionized
Formula: C10H12N5O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H12N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)/q-1/t4-,6-,7-,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.237 g/mol  logS: -1.0342  SlogP: -1.4463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785811  Sterimol/B1: 2.30401  Sterimol/B2: 2.44191  Sterimol/B3: 4.57011
  Sterimol/B4: 5.76229  Sterimol/L: 13.3883 
 
 Surface and Volume Properties
  Accessible surface: 439.889  Positive charged surface: 299.701  Negative charged surface: 140.188  Volume: 218.875
  Hydrophobic surface: 159.372  Hydrophilic surface: 280.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs00013143
ACROSORGANICS-ZINC02169830