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PUBCHEM-ZINC06655361
MMsINC code: MMs03835091
Type:
Neutral
Formula:
C
1
5
H
2
8
N
4
O
4
SMILES:
OC1C(C(NC(=O)C)C(CC)CC)C(N=C(N)N)CC1C(O)=O
InChI:
InChI=1/C15H28N4O4/c1-4-8(5-2)12(18-7(3)20)11-10(19-15(16)17)6-9(13(11)21)14(22)23/h8-13,21H,4-6H2,1-3H3,(H,18,20)(H,22,23)(H4,16,17,19)/t9-,10+,11+,12+,13-/m0/s1
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Potential Energy
Epot(MMFF94)=86.1654 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 328.413 g/mol
logS: -1.82892
SlogP: -0.3491
Reactive groups: 0
Topological Properties
Globularity: 0.565239
Sterimol/B1: 2.47097
Sterimol/B2: 2.49532
Sterimol/B3: 7.76703
Sterimol/B4: 9.31495
Sterimol/L: 12.5201
Surface and Volume Properties
Accessible surface: 551.43
Positive charged surface: 377.072
Negative charged surface: 174.358
Volume: 313.875
Hydrophobic surface: 257.709
Hydrophilic surface: 293.721
Pharmacophoric Properties
Hydrogen bond donors: 6
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 5
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.