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NANOSIN-ZINC04257028

MMsINC code: MMs02205131

Type: Neutral
Formula: C11H21N3O2
SMILES:   O=C1NC(CC1)C(=O)NCCN(CC)CC
InChI:   InChI=1/C11H21N3O2/c1-3-14(4-2)8-7-12-11(16)9-5-6-10(15)13-9/h9H,3-8H2,1-2H3,(H,12,16)(H,13,15)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=38.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.308 g/mol  logS: -0.72052  SlogP: -0.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686424  Sterimol/B1: 2.14213  Sterimol/B2: 3.15152  Sterimol/B3: 3.77823
  Sterimol/B4: 6.64536  Sterimol/L: 14.8944 
 
 Surface and Volume Properties
  Accessible surface: 488.968  Positive charged surface: 359.857  Negative charged surface: 129.111  Volume: 235.125
  Hydrophobic surface: 320.274  Hydrophilic surface: 168.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02205132
NANOSIN-ZINC04257028