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CHEMBLOCK-ZINC01087986

 MMsINC code: MMs00515891
Type: Ionized
Formula: C8H8N3O5-
SMILES:   O=C1NC(=O)NC(=C1)C(=O)NCCC(=O)[O-]
InChI:   InChI=1/C8H9N3O5/c12-5-3-4(10-8(16)11-5)7(15)9-2-1-6(13)14/h3H,1-2H2,(H,9,15)(H,13,14)(H2,10,11,12,16)/p-1

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Potential Energy
Epot(MMFF94)=-38.1146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.168 g/mol  logS: -1.02263  SlogP: -3.0341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568174  Sterimol/B1: 2.63626  Sterimol/B2: 3.05954  Sterimol/B3: 3.36557
  Sterimol/B4: 5.39187  Sterimol/L: 13.1205 
 
 Surface and Volume Properties
  Accessible surface: 407.527  Positive charged surface: 213.546  Negative charged surface: 193.981  Volume: 181.25
  Hydrophobic surface: 107.303  Hydrophilic surface: 300.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00515890
CHEMBLOCK-ZINC01087986