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PUBCHEM-ZINC01357953

 MMsINC code: MMs02799159
Type: Neutral
Formula: C12H17N5O2
SMILES:   O=C(NCC(=O)N)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C12H17N5O2/c13-10(18)7-16-11(19)9-3-1-6-17(8-9)12-14-4-2-5-15-12/h2,4-5,9H,1,3,6-8H2,(H2,13,18)(H,16,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=50.6798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.301 g/mol  logS: -1.57688  SlogP: -0.7055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456209  Sterimol/B1: 2.36703  Sterimol/B2: 2.64307  Sterimol/B3: 3.12078
  Sterimol/B4: 8.03578  Sterimol/L: 14.839 
 
 Surface and Volume Properties
  Accessible surface: 496.75  Positive charged surface: 385.531  Negative charged surface: 111.219  Volume: 245.5
  Hydrophobic surface: 313.416  Hydrophilic surface: 183.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.