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ENAMINE-ZINC04205815

 MMsINC code: MMs01533839
Type: Ionized
Formula: C7H16N3O+
SMILES:   O=C(NC)CN1CC[NH2+]CC1
InChI:   InChI=1/C7H15N3O/c1-8-7(11)6-10-4-2-9-3-5-10/h9H,2-6H2,1H3,(H,8,11)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.225 g/mol  logS: 0.44761  SlogP: -2.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792691  Sterimol/B1: 3.05654  Sterimol/B2: 3.13068  Sterimol/B3: 3.49551
  Sterimol/B4: 4.1725  Sterimol/L: 11.9907 
 
 Surface and Volume Properties
  Accessible surface: 373.828  Positive charged surface: 344.067  Negative charged surface: 29.7606  Volume: 167.875
  Hydrophobic surface: 261.454  Hydrophilic surface: 112.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01533838
ENAMINE-ZINC04205815