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PUBCHEM-ZINC03874833

 MMsINC code: MMs03082588
Type: Neutral
Formula: C11H16N5-
SMILES:   n1c2CC3C(N([NH-])CCC3)Cc2cnc1N
InChI:   InChI=1/C11H16N5/c12-11-14-6-8-5-10-7(4-9(8)15-11)2-1-3-16(10)13/h6-7,10,13H,1-5H2,(H2,12,14,15)/q-1/t7-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=27.6725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.284 g/mol  logS: -1.38215  SlogP: 0.43584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178559  Sterimol/B1: 2.79754  Sterimol/B2: 3.32914  Sterimol/B3: 4.00059
  Sterimol/B4: 5.25127  Sterimol/L: 12.0114 
 
 Surface and Volume Properties
  Accessible surface: 407.993  Positive charged surface: 323.932  Negative charged surface: 84.0607  Volume: 211.125
  Hydrophobic surface: 255.327  Hydrophilic surface: 152.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.