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PUBCHEM-ZINC06437306

 MMsINC code: MMs03727781
Type: Neutral
Formula: C11H16N6O4
SMILES:   O1C(CO)C(N=[N+]=[N-])CC1N1C=C(N(C)C)C(=O)NC1=O
InChI:   InChI=1/C11H16N6O4/c1-16(2)7-4-17(11(20)13-10(7)19)9-3-6(14-15-12)8(5-18)21-9/h4,6,8-9,18H,3,5H2,1-2H3,(H,13,19,20)/t6-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.287 g/mol  logS: -0.60806  SlogP: -0.2726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138979  Sterimol/B1: 2.55111  Sterimol/B2: 3.55768  Sterimol/B3: 4.92354
  Sterimol/B4: 6.00876  Sterimol/L: 13.9874 
 
 Surface and Volume Properties
  Accessible surface: 502.503  Positive charged surface: 351.126  Negative charged surface: 151.377  Volume: 254.875
  Hydrophobic surface: 270.143  Hydrophilic surface: 232.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.