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NCID-ZINC05724308

 MMsINC code: MMs02490967
Type: Neutral
Formula: C7H12N5O7P
SMILES:   P(O)(O)(=O)COCCNC=1N=C(NC(=O)C=1[N+](=O)[O-])N
InChI:   InChI=1/C7H12N5O7P/c8-7-10-5(4(12(14)15)6(13)11-7)9-1-2-19-3-20(16,17)18/h1-3H2,(H2,16,17,18)(H4,8,9,10,11,13)

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Potential Energy
Epot(MMFF94)=-11.1452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.175 g/mol  logS: -0.74039  SlogP: -3.4521  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0436611  Sterimol/B1: 2.58174  Sterimol/B2: 3.26556  Sterimol/B3: 3.65475
  Sterimol/B4: 6.96047  Sterimol/L: 14.5328 
 
 Surface and Volume Properties
  Accessible surface: 478.238  Positive charged surface: 302.384  Negative charged surface: 175.854  Volume: 229.75
  Hydrophobic surface: 107.667  Hydrophilic surface: 370.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.