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CHEMDIV-ZINC02489361

 MMsINC code: MMs00881260
Type: Neutral
Formula: C10H17N5O3
SMILES:   O=C1NC2NC(=O)NC2N1CC(=O)NCCCC
InChI:   InChI=1/C10H17N5O3/c1-2-3-4-11-6(16)5-15-8-7(13-10(15)18)12-9(17)14-8/h7-8H,2-5H2,1H3,(H,11,16)(H,13,18)(H2,12,14,17)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=-18.3807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.278 g/mol  logS: -0.78804  SlogP: -1.1071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569184  Sterimol/B1: 3.40943  Sterimol/B2: 3.4629  Sterimol/B3: 4.18009
  Sterimol/B4: 4.75967  Sterimol/L: 15.275 
 
 Surface and Volume Properties
  Accessible surface: 484.287  Positive charged surface: 360.397  Negative charged surface: 123.89  Volume: 230.875
  Hydrophobic surface: 233.479  Hydrophilic surface: 250.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.