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NCID-ZINC01857620

 MMsINC code: MMs02372599
Type: Ionized
Formula: C9H17N4O2+
SMILES:   O(C(=O)C(N)CCCNC(=[NH2+])N)CC#C
InChI:   InChI=1/C9H16N4O2/c1-2-6-15-8(14)7(10)4-3-5-13-9(11)12/h1,7H,3-6,10H2,(H4,11,12,13)/p+1/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-48.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.261 g/mol  logS: -1.30841  SlogP: -3.06629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704165  Sterimol/B1: 3.1696  Sterimol/B2: 3.28984  Sterimol/B3: 3.84704
  Sterimol/B4: 4.92967  Sterimol/L: 16.2892 
 
 Surface and Volume Properties
  Accessible surface: 487.256  Positive charged surface: 334.467  Negative charged surface: 152.789  Volume: 217.5
  Hydrophobic surface: 218.335  Hydrophilic surface: 268.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs02372598
NCID-ZINC01857620