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NCID-ZINC04805040

 MMsINC code: MMs02408932
Type: Ionized
Formula: C8H16N5O+
SMILES:   O=C(NCCC(=[NH2+])N)C1N=C(N)CC1
InChI:   InChI=1/C8H15N5O/c9-6(10)3-4-12-8(14)5-1-2-7(11)13-5/h5H,1-4H2,(H3,9,10)(H2,11,13)(H,12,14)/p+1/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.62118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.25 g/mol  logS: -0.70582  SlogP: -2.8714  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0407524  Sterimol/B1: 2.92637  Sterimol/B2: 3.07216  Sterimol/B3: 3.96625
  Sterimol/B4: 4.03907  Sterimol/L: 13.5816 
 
 Surface and Volume Properties
  Accessible surface: 429.168  Positive charged surface: 348.339  Negative charged surface: 80.8297  Volume: 194.25
  Hydrophobic surface: 177.055  Hydrophilic surface: 252.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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:


MMs02408931
NCID-ZINC04805040