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CHEMBRIDGE-ZINC04737254

 MMsINC code: MMs00781332
Type: Neutral
Formula: C4H5N5O4
SMILES:   O=C1NC2NC(=O)NC2N1[N+](=O)[O-]
InChI:   InChI=1/C4H5N5O4/c10-3-5-1-2(7-3)8(9(12)13)4(11)6-1/h1-2H,(H,6,11)(H2,5,7,10)/t1-,2+/m1/s1

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Potential Energy
Epot(MMFF94)=-30.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.115 g/mol  logS: -0.4439  SlogP: -1.8317  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194521  Sterimol/B1: 2.59623  Sterimol/B2: 3.23327  Sterimol/B3: 3.67393
  Sterimol/B4: 4.40089  Sterimol/L: 9.36921 
 
 Surface and Volume Properties
  Accessible surface: 314.765  Positive charged surface: 167.137  Negative charged surface: 147.628  Volume: 129.875
  Hydrophobic surface: 40.9536  Hydrophilic surface: 273.8114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.