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PUBCHEM-ZINC06760989

 MMsINC code: MMs03854268
Type: Neutral
Formula: C6H12N4O2
SMILES:   OC(=O)C(N)C1NC(=NCC1)N
InChI:   InChI=1/C6H12N4O2/c7-4(5(11)12)3-1-2-9-6(8)10-3/h3-4H,1-2,7H2,(H,11,12)(H3,8,9,10)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=-5.49177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.188 g/mol  logS: 0.1571  SlogP: -1.9251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240784  Sterimol/B1: 2.44725  Sterimol/B2: 3.49818  Sterimol/B3: 3.53342
  Sterimol/B4: 5.87917  Sterimol/L: 9.4065 
 
 Surface and Volume Properties
  Accessible surface: 352.386  Positive charged surface: 267.305  Negative charged surface: 85.0804  Volume: 156
  Hydrophobic surface: 114.763  Hydrophilic surface: 237.623
 
 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: no related molecules available.