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IBS-ZINC04029388

 MMsINC code: MMs01875920
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1NC2NC(=O)NC2N1CCCCC(O)=O
InChI:   InChI=1/C9H14N4O4/c14-5(15)3-1-2-4-13-7-6(11-9(13)17)10-8(16)12-7/h6-7H,1-4H2,(H,11,17)(H,14,15)(H2,10,12,16)/t6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=-36.3441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: 0.14743  SlogP: -0.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647246  Sterimol/B1: 2.94385  Sterimol/B2: 3.64733  Sterimol/B3: 3.77659
  Sterimol/B4: 4.13849  Sterimol/L: 14.8908 
 
 Surface and Volume Properties
  Accessible surface: 446.965  Positive charged surface: 308.957  Negative charged surface: 138.008  Volume: 207.625
  Hydrophobic surface: 155.961  Hydrophilic surface: 291.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs01875921
IBS-ZINC04029388