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IBS-ZINC02227853

 MMsINC code: MMs01809240
Type: Neutral
Formula: C6H10N6O3
SMILES:   O=C1N(C2NC(NC2N1C)=N[N+](=O)[O-])C
InChI:   InChI=1/C6H10N6O3/c1-10-3-4(11(2)6(10)13)8-5(7-3)9-12(14)15/h3-4H,1-2H3,(H2,7,8,9)/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.9295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.185 g/mol  logS: -0.43268  SlogP: -1.6237  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0665632  Sterimol/B1: 1.969  Sterimol/B2: 2.68841  Sterimol/B3: 3.25414
  Sterimol/B4: 7.14173  Sterimol/L: 12.0459 
 
 Surface and Volume Properties
  Accessible surface: 386.147  Positive charged surface: 256.103  Negative charged surface: 130.044  Volume: 172
  Hydrophobic surface: 188.686  Hydrophilic surface: 197.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.