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PUBCHEM-ZINC02041734

 MMsINC code: MMs02863245
Type: Ionized
Formula: C10H12N3O3-
SMILES:   O=C(NC(CN1C=CC(=N)C=C1)C(=O)[O-])C
InChI:   InChI=1/C10H13N3O3/c1-7(14)12-9(10(15)16)6-13-4-2-8(11)3-5-13/h2-5,9,11H,6H2,1H3,(H,12,14)(H,15,16)/p-1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.224 g/mol  logS: -1.15074  SlogP: -1.39623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161605  Sterimol/B1: 2.22627  Sterimol/B2: 3.03179  Sterimol/B3: 3.7718
  Sterimol/B4: 7.70112  Sterimol/L: 11.8972 
 
 Surface and Volume Properties
  Accessible surface: 418.23  Positive charged surface: 225.759  Negative charged surface: 192.47  Volume: 205.625
  Hydrophobic surface: 228.979  Hydrophilic surface: 189.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02863244
PUBCHEM-ZINC02041734