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CHEMBLOCK-ZINC03984262

 MMsINC code: MMs00541164
Type: Neutral
Formula: C9H13N5O4
SMILES:   OC(=O)C(NC(=O)CNC(=O)N)Cc1[nH]cnc1
InChI:   InChI=1/C9H13N5O4/c10-9(18)12-3-7(15)14-6(8(16)17)1-5-2-11-4-13-5/h2,4,6H,1,3H2,(H,11,13)(H,14,15)(H,16,17)(H3,10,12,18)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=9.85257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.234 g/mol  logS: -0.46524  SlogP: -1.81013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950835  Sterimol/B1: 2.30687  Sterimol/B2: 4.20273  Sterimol/B3: 4.28562
  Sterimol/B4: 7.07071  Sterimol/L: 13.0189 
 
 Surface and Volume Properties
  Accessible surface: 470.069  Positive charged surface: 336.45  Negative charged surface: 133.619  Volume: 216.125
  Hydrophobic surface: 167.992  Hydrophilic surface: 302.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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.