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PUBCHEM-ZINC05807771

 MMsINC code: MMs03393901
Type: Ionized
Formula: C12H18N5O4+
SMILES:   O(CC(O)C[NH2+]CC)c1cc2[N+]([O-])=NC(=N)N(O)c2cc1
InChI:   InChI=1/C12H17N5O4/c1-2-14-6-8(18)7-21-9-3-4-10-11(5-9)17(20)15-12(13)16(10)19/h3-5,8,13-14,18-19H,2,6-7H2,1H3/p+1/b13-12+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=36.9715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.307 g/mol  logS: -2.11575  SlogP: -0.25243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190095  Sterimol/B1: 2.33088  Sterimol/B2: 3.4797  Sterimol/B3: 3.77456
  Sterimol/B4: 5.17328  Sterimol/L: 18.7952 
 
 Surface and Volume Properties
  Accessible surface: 536.938  Positive charged surface: 342.97  Negative charged surface: 193.969  Volume: 265.5
  Hydrophobic surface: 281.34  Hydrophilic surface: 255.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  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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MMs03393900
PUBCHEM-ZINC05807771