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SIAL-ZINC04530071

 MMsINC code: MMs03917374
Type: Neutral
Formula: C13H12N4O5
SMILES:   Oc1c(cccc1[N+](=O)[O-])\C=N/C(Cc1[nH]ccn1)C(O)=O
InChI:   InChI=1/C13H12N4O5/c18-12-8(2-1-3-10(12)17(21)22)7-16-9(13(19)20)6-11-14-4-5-15-11/h1-5,7,9,18H,6H2,(H,14,15)(H,19,20)/b16-7-/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=110.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.262 g/mol  logS: -2.17529  SlogP: 1.13827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162006  Sterimol/B1: 2.45826  Sterimol/B2: 2.95142  Sterimol/B3: 5.68036
  Sterimol/B4: 5.9177  Sterimol/L: 15.0593 
 
 Surface and Volume Properties
  Accessible surface: 495.895  Positive charged surface: 294.932  Negative charged surface: 200.963  Volume: 256.75
  Hydrophobic surface: 232.074  Hydrophilic surface: 263.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03917375
SIAL-ZINC04530071