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NCID-ZINC01663967

 MMsINC code: MMs02300278
Type: Neutral
Formula: C9H13N5O
SMILES:   O(CCN(C)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C9H13N5O/c1-14(2)3-4-15-9-7-8(11-5-10-7)12-6-13-9/h5-6H,3-4H2,1-2H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=47.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -1.73147  SlogP: 0.2933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747693  Sterimol/B1: 2.33276  Sterimol/B2: 4.34054  Sterimol/B3: 4.60528
  Sterimol/B4: 5.04061  Sterimol/L: 12.8605 
 
 Surface and Volume Properties
  Accessible surface: 431.9  Positive charged surface: 385.911  Negative charged surface: 45.9888  Volume: 198
  Hydrophobic surface: 304.056  Hydrophilic surface: 127.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02300279
NCID-ZINC01663967