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PUBCHEM-ZINC06468839

 MMsINC code: MMs03750445
Type: Neutral
Formula: C7H16N4O2
SMILES:   OC(=O)C(N)CCC(N=C(N)N)C
InChI:   InChI=1/C7H16N4O2/c1-4(11-7(9)10)2-3-5(8)6(12)13/h4-5H,2-3,8H2,1H3,(H,12,13)(H4,9,10,11)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=-5.44499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.231 g/mol  logS: -0.32903  SlogP: -1.1596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198271  Sterimol/B1: 2.23232  Sterimol/B2: 3.32127  Sterimol/B3: 3.56449
  Sterimol/B4: 6.50362  Sterimol/L: 10.2056 
 
 Surface and Volume Properties
  Accessible surface: 410.145  Positive charged surface: 303.559  Negative charged surface: 106.586  Volume: 183.75
  Hydrophobic surface: 117.186  Hydrophilic surface: 292.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03750446
PUBCHEM-ZINC06468839