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NCID-ZINC04828451

 MMsINC code: MMs02410653
Type: Neutral
Formula: C9H19N3O2
SMILES:   O1CCN(CC1)CCNC(=O)NCC
InChI:   InChI=1/C9H19N3O2/c1-2-10-9(13)11-3-4-12-5-7-14-8-6-12/h2-8H2,1H3,(H2,10,11,13)

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Potential Energy
Epot(MMFF94)=12.1254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.27 g/mol  logS: -0.12091  SlogP: -0.3623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353652  Sterimol/B1: 2.93635  Sterimol/B2: 3.18054  Sterimol/B3: 3.35318
  Sterimol/B4: 4.14429  Sterimol/L: 15.5676 
 
 Surface and Volume Properties
  Accessible surface: 448.713  Positive charged surface: 382.556  Negative charged surface: 66.1573  Volume: 205.25
  Hydrophobic surface: 338.462  Hydrophilic surface: 110.251
 
 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


MMs02410654
NCID-ZINC04828451