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NCID-ZINC01716276

 MMsINC code: MMs02341925
Type: Tautomer
Formula: C10H28N6+4
SMILES:   [NH2+](CCN(C(=[NH2+])C(=[NH2+])N(CC[NH2+]C)C)C)C
InChI:   InChI=1/C10H24N6/c1-13-5-7-15(3)9(11)10(12)16(4)8-6-14-2/h11-14H,5-8H2,1-4H3/p+4

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.376 g/mol  logS: 0.43846  SlogP: -6.4484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105619  Sterimol/B1: 2.59003  Sterimol/B2: 4.00362  Sterimol/B3: 4.19298
  Sterimol/B4: 5.31697  Sterimol/L: 16.8543 
 
 Surface and Volume Properties
  Accessible surface: 527.548  Positive charged surface: 514.813  Negative charged surface: 12.7354  Volume: 269.875
  Hydrophobic surface: 268.164  Hydrophilic surface: 259.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 6
  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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Parent related molecule:


MMs02341924
NCID-ZINC01716276