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PUBCHEM-ZINC06412214

 MMsINC code: MMs03715418
Type: Ionized
Formula: C10H23N4O2+
SMILES:   O=C(N)C(NCC[NH2+]C(CC)C(=O)N)CC
InChI:   InChI=1/C10H22N4O2/c1-3-7(9(11)15)13-5-6-14-8(4-2)10(12)16/h7-8,13-14H,3-6H2,1-2H3,(H2,11,15)(H2,12,16)/p+1/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.32 g/mol  logS: -0.71511  SlogP: -2.3328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638076  Sterimol/B1: 2.47348  Sterimol/B2: 2.72934  Sterimol/B3: 3.57661
  Sterimol/B4: 6.63636  Sterimol/L: 14.1986 
 
 Surface and Volume Properties
  Accessible surface: 498.833  Positive charged surface: 363.204  Negative charged surface: 135.629  Volume: 241
  Hydrophobic surface: 240.366  Hydrophilic surface: 258.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03715417
PUBCHEM-ZINC06412214