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IBS-ZINC02273676

 MMsINC code: MMs01821077
Type: Ionized
Formula: C7H16N3O2+
SMILES:   O1CC[NH+](CC1)CCNC(=O)N
InChI:   InChI=1/C7H15N3O2/c8-7(11)9-1-2-10-3-5-12-6-4-10/h1-6H2,(H3,8,9,11)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.224 g/mol  logS: 0.1247  SlogP: -2.4302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707852  Sterimol/B1: 2.39882  Sterimol/B2: 2.5782  Sterimol/B3: 3.28517
  Sterimol/B4: 4.8284  Sterimol/L: 12.3582 
 
 Surface and Volume Properties
  Accessible surface: 384.285  Positive charged surface: 330.618  Negative charged surface: 53.6666  Volume: 174.375
  Hydrophobic surface: 214.424  Hydrophilic surface: 169.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01821076
IBS-ZINC02273676