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PUBCHEM-ZINC05807771

 MMsINC code: MMs03393900
Type: Neutral
Formula: C12H17N5O4
SMILES:   O(CC(O)CNCC)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/b13-12+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=78.7369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.299 g/mol  logS: -2.14014  SlogP: 0.77377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0221358  Sterimol/B1: 1.53533  Sterimol/B2: 4.15128  Sterimol/B3: 4.72673
  Sterimol/B4: 4.75911  Sterimol/L: 18.6526 
 
 Surface and Volume Properties
  Accessible surface: 542.546  Positive charged surface: 338.097  Negative charged surface: 204.449  Volume: 263.125
  Hydrophobic surface: 286  Hydrophilic surface: 256.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03393901
PUBCHEM-ZINC05807771