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PUBCHEM-ZINC04700248

 MMsINC code: MMs03159917
Type: Neutral
Formula: C9H17N3O2
SMILES:   O=C(NC1CC1)C(=O)NCCN(C)C
InChI:   InChI=1/C9H17N3O2/c1-12(2)6-5-10-8(13)9(14)11-7-3-4-7/h7H,3-6H2,1-2H3,(H,10,13)(H,11,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -0.38595  SlogP: -1.0572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332436  Sterimol/B1: 2.1454  Sterimol/B2: 2.65088  Sterimol/B3: 3.38027
  Sterimol/B4: 4.54035  Sterimol/L: 15.6033 
 
 Surface and Volume Properties
  Accessible surface: 450.3  Positive charged surface: 353.246  Negative charged surface: 97.0539  Volume: 203.125
  Hydrophobic surface: 301.082  Hydrophilic surface: 149.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03159918
PUBCHEM-ZINC04700248