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SPECS-ZINC02535793

 MMsINC code: MMs03936237
Type: Neutral
Formula: C10H23N3
SMILES:   N(C(C)C)C(NC(C)C)=NC(C)C
InChI:   InChI=1/C10H23N3/c1-7(2)11-10(12-8(3)4)13-9(5)6/h7-9H,1-6H3,(H2,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.315 g/mol  logS: -1.66236  SlogP: 1.7468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179471  Sterimol/B1: 2.14838  Sterimol/B2: 2.86115  Sterimol/B3: 4.18092
  Sterimol/B4: 7.23323  Sterimol/L: 11.7288 
 
 Surface and Volume Properties
  Accessible surface: 436.072  Positive charged surface: 317.391  Negative charged surface: 118.681  Volume: 218
  Hydrophobic surface: 287.572  Hydrophilic surface: 148.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.