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OTAVA-ZINC01747592

 MMsINC code: MMs02561140
Type: Neutral
Formula: C11H17N7O5
SMILES:   O=C1NC(=O)NN=C1CC(=O)NC(CCCNC(N)=N)C(O)=O
InChI:   InChI=1/C11H17N7O5/c12-10(13)14-3-1-2-5(9(21)22)15-7(19)4-6-8(20)16-11(23)18-17-6/h5H,1-4H2,(H,15,19)(H,21,22)(H4,12,13,14)(H2,16,18,20,23)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=3.46351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.301 g/mol  logS: -1.45293  SlogP: -2.59543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571817  Sterimol/B1: 3.3388  Sterimol/B2: 4.05457  Sterimol/B3: 5.14745
  Sterimol/B4: 6.23518  Sterimol/L: 17.2146 
 
 Surface and Volume Properties
  Accessible surface: 565.144  Positive charged surface: 371.288  Negative charged surface: 193.856  Volume: 274.625
  Hydrophobic surface: 124.442  Hydrophilic surface: 440.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.