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PUBCHEM-ZINC04085861

 MMsINC code: MMs03089040
Type: Neutral
Formula: C5H6N4O4
SMILES:   O=C1NC(=O)N(OC)C(N)=C1N=O
InChI:   InChI=1/C5H6N4O4/c1-13-9-3(6)2(8-12)4(10)7-5(9)11/h6H2,1H3,(H,7,10,11)

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Potential Energy
Epot(MMFF94)=42.2023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.127 g/mol  logS: -1.10071  SlogP: -1.0062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540861  Sterimol/B1: 2.11563  Sterimol/B2: 2.93169  Sterimol/B3: 4.14382
  Sterimol/B4: 4.21152  Sterimol/L: 10.5945 
 
 Surface and Volume Properties
  Accessible surface: 327.576  Positive charged surface: 189.948  Negative charged surface: 137.629  Volume: 141.25
  Hydrophobic surface: 134.008  Hydrophilic surface: 193.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.