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PUBCHEM-ZINC05847353

 MMsINC code: MMs03414499
Type: Neutral
Formula: C9H16N4O4
SMILES:   O=C1N(CC1)C(C(O)CCN=C(N)N)C(O)=O
InChI:   InChI=1/C9H16N4O4/c10-9(11)12-3-1-5(14)7(8(16)17)13-4-2-6(13)15/h5,7,14H,1-4H2,(H,16,17)(H4,10,11,12)/t5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=7.68395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.251 g/mol  logS: -0.00349  SlogP: -2.3037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10307  Sterimol/B1: 2.2931  Sterimol/B2: 3.56606  Sterimol/B3: 3.97663
  Sterimol/B4: 7.48303  Sterimol/L: 12.7368 
 
 Surface and Volume Properties
  Accessible surface: 456.264  Positive charged surface: 267.383  Negative charged surface: 124.844  Volume: 217.75
  Hydrophobic surface: 148.202  Hydrophilic surface: 308.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.