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NCID-ZINC01697214

 MMsINC code: MMs02327826
Type: Neutral
Formula: C12H21N5O3
SMILES:   O=C1NC(=O)N(CCC)C(N)=C1N(CCN(C)C)C=O
InChI:   InChI=1/C12H21N5O3/c1-4-5-17-10(13)9(11(19)14-12(17)20)16(8-18)7-6-15(2)3/h8H,4-7,13H2,1-3H3,(H,14,19,20)

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Potential Energy
Epot(MMFF94)=39.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.332 g/mol  logS: -0.80846  SlogP: -0.904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128196  Sterimol/B1: 2.39697  Sterimol/B2: 3.47866  Sterimol/B3: 4.18362
  Sterimol/B4: 7.15988  Sterimol/L: 14.2872 
 
 Surface and Volume Properties
  Accessible surface: 508.366  Positive charged surface: 389.6  Negative charged surface: 118.766  Volume: 269.25
  Hydrophobic surface: 301.749  Hydrophilic surface: 206.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02327827
NCID-ZINC01697214