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PUBCHEM-ZINC04822284

 MMsINC code: MMs03175126
Type: Ionized
Formula: C10H10N5O3-
SMILES:   O1C2C(OC2)C([O-])C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H10N5O3/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(18-10)1-17-7/h2-4,6-7,10H,1H2,(H2,11,12,13)/q-1/t4-,6-,7-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.222 g/mol  logS: -1.73076  SlogP: -0.4007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496816  Sterimol/B1: 2.50007  Sterimol/B2: 2.88862  Sterimol/B3: 3.47891
  Sterimol/B4: 5.534  Sterimol/L: 13.7139 
 
 Surface and Volume Properties
  Accessible surface: 422.065  Positive charged surface: 230.34  Negative charged surface: 126.505  Volume: 208
  Hydrophobic surface: 158.723  Hydrophilic surface: 263.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs03175125
PUBCHEM-ZINC04822284