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PUBCHEM-ZINC06185518

 MMsINC code: MMs03586532
Type: Neutral
Formula: C10H11N3O4
SMILES:   O=C1NC(=O)N(C2C1=CC=C2)CC(N)C(O)=O
InChI:   InChI=1/C10H11N3O4/c11-6(9(15)16)4-13-7-3-1-2-5(7)8(14)12-10(13)17/h1-3,6-7H,4,11H2,(H,15,16)(H,12,14,17)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=20.6962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.215 g/mol  logS: -0.89176  SlogP: -1.1851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11916  Sterimol/B1: 2.45506  Sterimol/B2: 2.49959  Sterimol/B3: 4.17327
  Sterimol/B4: 6.70863  Sterimol/L: 12.2019 
 
 Surface and Volume Properties
  Accessible surface: 407.459  Positive charged surface: 221.116  Negative charged surface: 186.344  Volume: 200.125
  Hydrophobic surface: 147.607  Hydrophilic surface: 259.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.