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ASINEX-ZINC00152045

 MMsINC code: MMs00082988
Type: Neutral
Formula: C10H19N3O2
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C10H19N3O2/c1-11-2-4-12(5-3-11)10(14)13-6-8-15-9-7-13/h2-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.6984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.281 g/mol  logS: 0.26944  SlogP: -0.314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967606  Sterimol/B1: 3.12344  Sterimol/B2: 3.31284  Sterimol/B3: 3.93199
  Sterimol/B4: 4.68566  Sterimol/L: 13.1904 
 
 Surface and Volume Properties
  Accessible surface: 420.063  Positive charged surface: 382.53  Negative charged surface: 37.5327  Volume: 211.375
  Hydrophobic surface: 373.907  Hydrophilic surface: 46.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00082989
ASINEX-ZINC00152045