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NCID-ZINC01705809

 MMsINC code: MMs02334290
Type: Ionized
Formula: C8H14N3O+
SMILES:   O1CC[NH+](CC1)Cc1[nH]ccn1
InChI:   InChI=1/C8H13N3O/c1-2-10-8(9-1)7-11-3-5-12-6-4-11/h1-2H,3-7H2,(H,9,10)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.22 g/mol  logS: 0.04054  SlogP: -0.9088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140636  Sterimol/B1: 3.05593  Sterimol/B2: 3.43137  Sterimol/B3: 3.55143
  Sterimol/B4: 3.80455  Sterimol/L: 11.8599 
 
 Surface and Volume Properties
  Accessible surface: 371.29  Positive charged surface: 320.929  Negative charged surface: 50.3615  Volume: 171.75
  Hydrophobic surface: 274.382  Hydrophilic surface: 96.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02334289
NCID-ZINC01705809