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PUBCHEM-ZINC03646724

 MMsINC code: MMs03033104
Type: Ionized
Formula: C15H22N7O2+
SMILES:   O=C(Nc1cc(n(c1)C)C(=O)NCCC(=[NH2+])N)c1n(cc(N)c1)C
InChI:   InChI=1/C15H21N7O2/c1-21-7-9(16)5-11(21)15(24)20-10-6-12(22(2)8-10)14(23)19-4-3-13(17)18/h5-8H,3-4,16H2,1-2H3,(H3,17,18)(H,19,23)(H,20,24)/p+1

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Potential Energy
Epot(MMFF94)=-29.7435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.388 g/mol  logS: -0.53903  SlogP: -0.8473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0162763  Sterimol/B1: 2.1373  Sterimol/B2: 2.31221  Sterimol/B3: 3.56601
  Sterimol/B4: 8.64153  Sterimol/L: 19.303 
 
 Surface and Volume Properties
  Accessible surface: 612.577  Positive charged surface: 476.532  Negative charged surface: 136.045  Volume: 316.875
  Hydrophobic surface: 329.37  Hydrophilic surface: 283.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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MMs03033101
PUBCHEM-ZINC03646724