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PUBCHEM-ZINC05113474

 MMsINC code: MMs03201730
Type: Neutral
Formula: C7H16N4O3
SMILES:   OC(CC(N)C(O)=O)CCN=C(N)N
InChI:   InChI=1/C7H16N4O3/c8-5(6(13)14)3-4(12)1-2-11-7(9)10/h4-5,12H,1-3,8H2,(H,13,14)(H4,9,10,11)/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=5.20793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.23 g/mol  logS: 0.20072  SlogP: -2.1872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775302  Sterimol/B1: 2.51241  Sterimol/B2: 3.46245  Sterimol/B3: 3.74149
  Sterimol/B4: 4.22629  Sterimol/L: 13.9036 
 
 Surface and Volume Properties
  Accessible surface: 425.346  Positive charged surface: 320.668  Negative charged surface: 104.677  Volume: 189.125
  Hydrophobic surface: 110.555  Hydrophilic surface: 314.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03201731
PUBCHEM-ZINC05113474