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NCID-ZINC01766429

 MMsINC code: MMs02369870
Type: Ionized
Formula: C9H21N5O+2
SMILES:   O=C(NCCNC(=[NH2+])N)C1CC([NH3+])CC1
InChI:   InChI=1/C9H19N5O/c10-7-2-1-6(5-7)8(15)13-3-4-14-9(11)12/h6-7H,1-5,10H2,(H,13,15)(H4,11,12,14)/p+2/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-62.9091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.301 g/mol  logS: -0.23686  SlogP: -3.8234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546483  Sterimol/B1: 3.39621  Sterimol/B2: 3.54236  Sterimol/B3: 3.62234
  Sterimol/B4: 4.08513  Sterimol/L: 15.0679 
 
 Surface and Volume Properties
  Accessible surface: 463.505  Positive charged surface: 401.909  Negative charged surface: 61.5958  Volume: 218.625
  Hydrophobic surface: 231.186  Hydrophilic surface: 232.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  Chiral centers: 2
 
 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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MMs02369869
NCID-ZINC01766429