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PUBCHEM-ZINC06360529

 MMsINC code: MMs03686230
Type: Ionized
Formula: C6H15N4O3+
SMILES:   OC(CC([NH3+])C(=O)[O-])CNC(=[NH2+])N
InChI:   InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/p+1/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=-46.3492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.211 g/mol  logS: 0.19082  SlogP: -6.2388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109065  Sterimol/B1: 2.68292  Sterimol/B2: 3.12125  Sterimol/B3: 3.70918
  Sterimol/B4: 3.88768  Sterimol/L: 13.0198 
 
 Surface and Volume Properties
  Accessible surface: 396.529  Positive charged surface: 296.101  Negative charged surface: 100.428  Volume: 176.375
  Hydrophobic surface: 74.6242  Hydrophilic surface: 321.9048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 4
  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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Parent related molecule:


MMs03686229
PUBCHEM-ZINC06360529