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PUBCHEM-ZINC06169427

 MMsINC code: MMs03577798
Type: Neutral
Formula: C10H19N3O
SMILES:   O=C(NC1CC1)CN1CCN(CC1)C
InChI:   InChI=1/C10H19N3O/c1-12-4-6-13(7-5-12)8-10(14)11-9-2-3-9/h9H,2-8H2,1H3,(H,11,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.282 g/mol  logS: -0.26011  SlogP: -0.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493395  Sterimol/B1: 2.85901  Sterimol/B2: 2.86625  Sterimol/B3: 3.2237
  Sterimol/B4: 4.74841  Sterimol/L: 14.4731 
 
 Surface and Volume Properties
  Accessible surface: 442.507  Positive charged surface: 377.164  Negative charged surface: 65.3437  Volume: 210.375
  Hydrophobic surface: 353  Hydrophilic surface: 89.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03577799
PUBCHEM-ZINC06169427