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CHEMBLOCK-ZINC04523642

MMsINC code: MMs00554847

Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)NC(C(O)=O)=C1CN(C)C
InChI:   InChI=1/C8H11N3O4/c1-11(2)3-4-5(7(13)14)9-8(15)10-6(4)12/h3H2,1-2H3,(H,13,14)(H2,9,10,12,15)

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Potential Energy
Epot(MMFF94)=5.55008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.61517  SlogP: -1.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957955  Sterimol/B1: 2.40108  Sterimol/B2: 2.88339  Sterimol/B3: 3.87351
  Sterimol/B4: 6.66347  Sterimol/L: 11.1388 
 
 Surface and Volume Properties
  Accessible surface: 382.08  Positive charged surface: 282.874  Negative charged surface: 99.2064  Volume: 181.25
  Hydrophobic surface: 157.185  Hydrophilic surface: 224.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.