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ENAMINE-ZINC04218576

 MMsINC code: MMs01535555
Type: Ionized
Formula: C10H18N5O2+
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1N1CC[NH2+]CC1
InChI:   InChI=1/C10H17N5O2/c1-13-8(11)7(9(16)14(2)10(13)17)15-5-3-12-4-6-15/h12H,3-6,11H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.287 g/mol  logS: -0.10202  SlogP: -2.483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11199  Sterimol/B1: 2.69861  Sterimol/B2: 3.45528  Sterimol/B3: 3.50407
  Sterimol/B4: 6.89424  Sterimol/L: 11.963 
 
 Surface and Volume Properties
  Accessible surface: 435.92  Positive charged surface: 394.146  Negative charged surface: 41.7737  Volume: 228.125
  Hydrophobic surface: 268.796  Hydrophilic surface: 167.124
 
 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:


MMs01535554
ENAMINE-ZINC04218576