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PUBCHEM-ZINC06069509
MMsINC code: MMs03522412
Type:
Neutral
Formula:
C
1
0
H
1
5
N
3
O
4
SMILES:
O1C(CO)C(N)CC1N1C=C(C)C(=O)NC1=O
InChI:
InChI=1/C10H15N3O4/c1-5-3-13(10(16)12-9(5)15)8-2-6(11)7(4-14)17-8/h3,6-8,14H,2,4,11H2,1H3,(H,12,15,16)/t6-,7+,8+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=16.0609 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 241.247 g/mol
logS: -0.18681
SlogP: -1.1234
Reactive groups: 0
Topological Properties
Globularity: 0.135165
Sterimol/B1: 2.69148
Sterimol/B2: 3.58878
Sterimol/B3: 4.30151
Sterimol/B4: 4.34531
Sterimol/L: 12.7955
Surface and Volume Properties
Accessible surface: 436.975
Positive charged surface: 304.066
Negative charged surface: 132.909
Volume: 213.625
Hydrophobic surface: 220.107
Hydrophilic surface: 216.868
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 3
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
MMs03522413
PUBCHEM-ZINC06069509