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NCID-ZINC01575285

 MMsINC code: MMs02234157
Type: Neutral
Formula: C11H21N5O3
SMILES:   OC(=O)C1N(CCC1)C(=O)C(N)CCCNC(N)=N
InChI:   InChI=1/C11H21N5O3/c12-7(3-1-5-15-11(13)14)9(17)16-6-2-4-8(16)10(18)19/h7-8H,1-6,12H2,(H,18,19)(H4,13,14,15)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.9626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.321 g/mol  logS: -0.62078  SlogP: -1.34743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131145  Sterimol/B1: 2.93482  Sterimol/B2: 4.07896  Sterimol/B3: 4.50768
  Sterimol/B4: 5.8591  Sterimol/L: 15.2764 
 
 Surface and Volume Properties
  Accessible surface: 506.706  Positive charged surface: 372.448  Negative charged surface: 134.258  Volume: 256.625
  Hydrophobic surface: 206.881  Hydrophilic surface: 299.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs02234158
NCID-ZINC01575285