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VITASM-ZINC04681472

 MMsINC code: MMs03956365
Type: Neutral
Formula: C10H21N3O2
SMILES:   O=C(NC(CC)C)C(=O)NCCN(C)C
InChI:   InChI=1/C10H21N3O2/c1-5-8(2)12-10(15)9(14)11-6-7-13(3)4/h8H,5-7H2,1-4H3,(H,11,14)(H,12,15)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.297 g/mol  logS: -0.68976  SlogP: -0.4211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556621  Sterimol/B1: 2.06488  Sterimol/B2: 3.10427  Sterimol/B3: 3.52565
  Sterimol/B4: 5.84894  Sterimol/L: 15.6699 
 
 Surface and Volume Properties
  Accessible surface: 486.088  Positive charged surface: 387.217  Negative charged surface: 98.871  Volume: 227.375
  Hydrophobic surface: 351.221  Hydrophilic surface: 134.867
 
 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


MMs03956366
VITASM-ZINC04681472