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NCID-ZINC01722125

 MMsINC code: MMs02346658
Type: Neutral
Formula: C7H15N5O3
SMILES:   OC(=O)C(NC(=O)N)CCCNC(N)=N
InChI:   InChI=1/C7H15N5O3/c8-6(9)11-3-1-2-4(5(13)14)12-7(10)15/h4H,1-3H2,(H,13,14)(H4,8,9,11)(H3,10,12,15)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=-51.7935 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.229 g/mol  logS: -0.43024  SlogP: -1.62883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060362  Sterimol/B1: 2.63671  Sterimol/B2: 3.0188  Sterimol/B3: 4.46113
  Sterimol/B4: 4.96125  Sterimol/L: 12.5087 
 
 Surface and Volume Properties
  Accessible surface: 437.668  Positive charged surface: 306.143  Negative charged surface: 131.524  Volume: 195
  Hydrophobic surface: 88.8608  Hydrophilic surface: 348.8072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.